<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1405-888X</journal-id>
<journal-title><![CDATA[TIP. Revista especializada en ciencias químico-biológicas]]></journal-title>
<abbrev-journal-title><![CDATA[TIP]]></abbrev-journal-title>
<issn>1405-888X</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Facultad de Estudios Superiores Zaragoza]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1405-888X2024000100011</article-id>
<article-id pub-id-type="doi">10.22201/fesz.23958723e.2024.652</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Quimioinformática, Inteligencia Artificial y la Química de Alimentos]]></article-title>
<article-title xml:lang="en"><![CDATA[Chemoinformatics, Artificial Intelligence, and Food Chemistry]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Avellaneda-Tamayo]]></surname>
<given-names><![CDATA[Juan F.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Sánchez-Ruiz]]></surname>
<given-names><![CDATA[Andrés]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Savic]]></surname>
<given-names><![CDATA[Biljana]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[José L.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Colmenarejo]]></surname>
<given-names><![CDATA[Gonzalo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Nacional Autónoma de México Facultad de Química Departamento de Farmacia]]></institution>
<addr-line><![CDATA[Ciudad de México ]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Autónoma de Madrid  IMDEA Alimentación]]></institution>
<addr-line><![CDATA[Madrid ]]></addr-line>
<country>Spain</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<volume>27</volume>
<fpage>0</fpage>
<lpage>0</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1405-888X2024000100011&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1405-888X2024000100011&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1405-888X2024000100011&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La Quimioinformática y la Inteligencia Artificial (IA) son disciplinas con métodos que, actualmente, contribuyen al desarrollo de varias áreas del conocimiento de la Química, por medio del almacenamiento, la organización, la búsqueda de datos químicos, el procesamiento y el modelado, para generar información y conocimiento a nivel molecular de las relaciones estructura-propiedad de los compuestos químicos existentes y determinar las propiedades de los nuevos, a partir del diseño con base en un perfil deseado. Todas estas técnicas se han utilizado en la Química de Alimentos, por lo que el objetivo de este artículo es analizar las bases de los métodos Quimioinformáticos y de la IA en su aplicación al estudio de los compuestos químicos de los alimentos.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract In the last few years, computational methods covering Chemoinformatics and Artificial Intelligence (AI) have had a significant impact on the development of Chemistry in its multiple areas. Applications range from storage, organization, and searching of chemical data, to their processing and modeling to generate information and knowledge. Examples of large applications of chemoinformatic methods and AI in Chemistry are understanding at a molecular level the structure-property relationship of known compounds, the prediction of properties for new compounds, and the design of new chemical structures with a desired property profile. All these techniques have been applied to Food Chemistry. The objective of this review is then to present and discuss in a critical approach the methods of Chemoinformatics and AI, as well as their applications in the study of the chemical compounds present in foods.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[inteligencia artificial]]></kwd>
<kwd lng="es"><![CDATA[química de alimentos]]></kwd>
<kwd lng="es"><![CDATA[quimioinformática]]></kwd>
<kwd lng="es"><![CDATA[relaciones estructura-propiedad]]></kwd>
<kwd lng="es"><![CDATA[representación molecular]]></kwd>
<kwd lng="en"><![CDATA[artificial intelligence]]></kwd>
<kwd lng="en"><![CDATA[food chemistry]]></kwd>
<kwd lng="en"><![CDATA[chemoinformatics]]></kwd>
<kwd lng="en"><![CDATA[structure-property relationships]]></kwd>
<kwd lng="en"><![CDATA[molecular representation]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Açar]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Akbulut]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Nutritional Epigenetics and Phytochemicals in Cancer Formation]]></article-title>
<source><![CDATA[Journal of the American Nutrition Association]]></source>
<year>2023</year>
<volume>42</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>700-5</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Almazroo]]></surname>
<given-names><![CDATA[O. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Miah]]></surname>
<given-names><![CDATA[M. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Venkataramanan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Drug metabolism in the liver]]></article-title>
<source><![CDATA[Clinics in Liver Disease]]></source>
<year>2017</year>
<volume>21</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-20</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Anwar]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Anwar]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Murtaza]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Review on food quality assessment using machine learning and electronic nose system]]></article-title>
<source><![CDATA[Biosensors and Bioelectronics: X]]></source>
<year>2023</year>
<volume>14</volume>
<page-range>100365</page-range></nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Avellaneda-Tamayo]]></surname>
<given-names><![CDATA[J. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Hernández]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Prado-Romero]]></surname>
<given-names><![CDATA[D. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical Multiverse and Diversity of Food Chemicals]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2024</year>
<volume>64</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>1229-44</page-range></nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Baell]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Holloway]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2010</year>
<volume>53</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>2719-40</page-range></nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bazoukis]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Hall]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Loscalzo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Antman]]></surname>
<given-names><![CDATA[E. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Fuster]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Armoundas]]></surname>
<given-names><![CDATA[A. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The inclusion of augmented intelligence in medicine: A framework for successful implementation]]></article-title>
<source><![CDATA[Cell Reports. Medicine]]></source>
<year>2022</year>
<volume>3</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>100485</page-range></nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bemis]]></surname>
<given-names><![CDATA[G. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Murcko]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The properties of known drugs. 1. Molecular frameworks]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>1996</year>
<volume>39</volume>
<numero>15</numero>
<issue>15</issue>
<page-range>2887-93</page-range></nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bisson]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[McAlpine]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Friesen]]></surname>
<given-names><![CDATA[J. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[S-N.]]></given-names>
</name>
<name>
<surname><![CDATA[Graham]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pauli]]></surname>
<given-names><![CDATA[G. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Can invalid bioactives undermine natural product-based drug discovery?]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2016</year>
<volume>59</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>1671-90</page-range></nlm-citation>
</ref>
<ref id="B9">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Blake]]></surname>
<given-names><![CDATA[J. F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Identification and evaluation of molecular properties related to preclinical optimization and clinical fate]]></article-title>
<source><![CDATA[Medicinal Chemistry]]></source>
<year>2005</year>
<volume>1</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>649-55</page-range></nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Boatella]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Relaciones nutricionales: del equivalente nutritivo a las listas de intercambio Nutritional relations: from nutritional equivalent to exchange lists]]></article-title>
<source><![CDATA[Revista Española de Nutrición Humana y Dietética]]></source>
<year>2017</year>
<volume>21</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>300-9</page-range></nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bondy]]></surname>
<given-names><![CDATA[J. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Murty]]></surname>
<given-names><![CDATA[U. S. R.]]></given-names>
</name>
</person-group>
<source><![CDATA[Graph theory with applications]]></source>
<year>1976</year>
<publisher-loc><![CDATA[Ontario ]]></publisher-loc>
<publisher-name><![CDATA[American Elsevier Publishing Company]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Brown]]></surname>
<given-names><![CDATA[F. K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemoinformatics: What is it and how does it impact drug discovery]]></article-title>
<source><![CDATA[Annual Reports in Medicinal Chemistry]]></source>
<year>1998</year>
<volume>33</volume>
<page-range>375-84</page-range></nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Caballero]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Trigo]]></surname>
<given-names><![CDATA[L. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Finglas]]></surname>
<given-names><![CDATA[P. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Encyclopedia of food sciences and nutrition]]></source>
<year>2003</year>
<publisher-loc><![CDATA[Amsterdam ]]></publisher-loc>
<publisher-name><![CDATA[Academic Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chávez-Hernández]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Natural products subsets: generation and characterization]]></article-title>
<source><![CDATA[Artificial Intelligence in the Life Sciences]]></source>
<year>2023</year>
<volume>3</volume>
<page-range>100066</page-range></nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Liao]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Assessment tool based on fatty acid metabolic signatures for predicting the prognosis and treatment response in bladder cancer]]></article-title>
<source><![CDATA[Heliyon]]></source>
<year>2023</year>
<volume>9</volume>
<numero>12</numero>
<issue>12</issue>
</nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Choi]]></surname>
<given-names><![CDATA[S-W.]]></given-names>
</name>
<name>
<surname><![CDATA[Friso]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Epigenetics: a new bridge between nutrition and health]]></article-title>
<source><![CDATA[Advances in Nutrition]]></source>
<year>2010</year>
<volume>1</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>8-16</page-range></nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chopra]]></surname>
<given-names><![CDATA[A. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Lordan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Horba&#324;czuk]]></surname>
<given-names><![CDATA[O. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Atanasov]]></surname>
<given-names><![CDATA[A. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Chopra]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Horba&#324;czuk]]></surname>
<given-names><![CDATA[J. O.]]></given-names>
</name>
<name>
<surname><![CDATA[Jó&#378;wik]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Huang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Pirgozliev]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Banach]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Battino]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Arkells]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The current use and evolving landscape of nutraceuticals]]></article-title>
<source><![CDATA[Pharmacological Research: The Official Journal of the Italian Pharmacological Society]]></source>
<year>2022</year>
<volume>175</volume>
<page-range>106001</page-range></nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[David]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Thakkar]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Mercado]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Engkvist]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular representations in AI-driven drug discovery: a review and practical guide]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2020</year>
<volume>12</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>56</page-range></nlm-citation>
</ref>
<ref id="B19">
<nlm-citation citation-type="book">
<collab>Division of Chemistry and Chemical Technology</collab>
<source><![CDATA[Survey of Chemical Notation Systems]]></source>
<year>1964</year>
<publisher-name><![CDATA[National Academies Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B20">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Donoho]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[50 Years of data science]]></article-title>
<source><![CDATA[Journal of computational and graphical statistics]]></source>
<year>2017</year>
<volume>26</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>745-66</page-range></nlm-citation>
</ref>
<ref id="B21">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dupont]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Armant]]></surname>
<given-names><![CDATA[D. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Brenner]]></surname>
<given-names><![CDATA[C. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Epigenetics: definition, mechanisms and clinical perspective]]></article-title>
<source><![CDATA[Seminars in Reproductive Medicine]]></source>
<year>2009</year>
<volume>27</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>351-7</page-range></nlm-citation>
</ref>
<ref id="B22">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ertl]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Roggo]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Schuffenhauer]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Natural product-likeness score and its application for prioritization of compound libraries]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2008</year>
<volume>48</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>68-74</page-range></nlm-citation>
</ref>
<ref id="B23">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Faudone]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Arifi]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Merk]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The medicinal chemistry of caffeine]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2021</year>
<volume>64</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>7156-78</page-range></nlm-citation>
</ref>
<ref id="B24">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gasteiger]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemistry in times of artificial intelligence]]></article-title>
<source><![CDATA[Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry]]></source>
<year>2020</year>
<volume>21</volume>
<numero>20</numero>
<issue>20</issue>
<page-range>2233-42</page-range></nlm-citation>
</ref>
<ref id="B25">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ghosh]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Ghosh]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kechris]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Predictive modeling for metabolomics data]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Computational Methods and Data Analysis for Metabolomics]]></source>
<year>2020</year>
<page-range>313-36</page-range><publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Humana]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B26">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gleeson]]></surname>
<given-names><![CDATA[M. P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Generation of a set of simple, interpretable ADMET rules of thumb]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2008</year>
<volume>51</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>817-34</page-range></nlm-citation>
</ref>
<ref id="B27">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gómez-García]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Jiménez]]></surname>
<given-names><![CDATA[D. A. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Zamora]]></surname>
<given-names><![CDATA[W. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Barazorda-Ccahuana]]></surname>
<given-names><![CDATA[H. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Fumagalli]]></surname>
<given-names><![CDATA[M. Á.]]></given-names>
</name>
<name>
<surname><![CDATA[Valli]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Andricopulo]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Bolzani]]></surname>
<given-names><![CDATA[V. da S.]]></given-names>
</name>
<name>
<surname><![CDATA[Olmedo]]></surname>
<given-names><![CDATA[D. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Solís]]></surname>
<given-names><![CDATA[P. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Núñez]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Rodríguez Pérez]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Valencia Sánchez]]></surname>
<given-names><![CDATA[H. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Cortés Hernández]]></surname>
<given-names><![CDATA[H. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Navigating the chemical space and chemical multiverse of a unified Latin American natural product database: LANaPDB]]></article-title>
<source><![CDATA[Pharmaceuticals]]></source>
<year>2023</year>
<volume>16</volume>
<numero>10</numero>
<issue>10</issue>
<page-range>1388</page-range></nlm-citation>
</ref>
<ref id="B28">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[González-Medina]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Prieto-Martínez]]></surname>
<given-names><![CDATA[F. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Owen]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Consensus diversity plots: a global diversity analysis of chemical libraries]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2016</year>
<volume>8</volume>
<page-range>63</page-range></nlm-citation>
</ref>
<ref id="B29">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Grisoni]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Ballabio]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Todeschini]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Consonni]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular descriptors for structure-activity applications: a hands-on approach]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Nicolotti]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
</person-group>
<source><![CDATA[Computational toxicology: methods and protocols]]></source>
<year>2018</year>
<page-range>3-53</page-range><publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[Humana Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B30">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Haddad]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Khan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Takahashi]]></surname>
<given-names><![CDATA[Y. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Mori]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Harel]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Sobel]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A metric for odorant comparison]]></article-title>
<source><![CDATA[Nature Methods]]></source>
<year>2008</year>
<volume>5</volume>
<page-range>425-9</page-range></nlm-citation>
</ref>
<ref id="B31">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hann]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Hudson]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Lewell]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Lifely]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Miller]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramsden]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Strategic pooling of compounds for high-throughput screening]]></article-title>
<source><![CDATA[Journal of Chemical Information and Computer Sciences]]></source>
<year>1999</year>
<volume>39</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>897-902</page-range></nlm-citation>
</ref>
<ref id="B32">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hanson]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[2.2.2:Anatomy of a MOLfile]]></source>
<year>2017</year>
<publisher-name><![CDATA[Chemistry LibreTexts]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B33">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Heinrich]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Nutraceutical]]></article-title>
<source><![CDATA[Encyclopedia Britannica]]></source>
<year>2019</year>
</nlm-citation>
</ref>
<ref id="B34">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Heller]]></surname>
<given-names><![CDATA[S. R.]]></given-names>
</name>
<name>
<surname><![CDATA[McNaught]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Pletnev]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Stein]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Tchekhovskoi]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[InChI, the IUPAC international chemical identifier]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2015</year>
<volume>7</volume>
<page-range>23</page-range></nlm-citation>
</ref>
<ref id="B35">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hopfer]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Buffon]]></surname>
<given-names><![CDATA[P. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ebeler]]></surname>
<given-names><![CDATA[S. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Heymann]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The combined effects of storage temperature and packaging on the sensory, chemical, and physical properties of a Cabernet Sauvignon wine]]></article-title>
<source><![CDATA[Journal of Agricultural and Food Chemistry]]></source>
<year>2013</year>
<volume>61</volume>
<numero>13</numero>
<issue>13</issue>
<page-range>3320-34</page-range></nlm-citation>
</ref>
<ref id="B36">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hughes]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Blagg]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Price]]></surname>
<given-names><![CDATA[D. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Bailey]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Decrescenzo]]></surname>
<given-names><![CDATA[G. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Devraj]]></surname>
<given-names><![CDATA[R. V.]]></given-names>
</name>
<name>
<surname><![CDATA[Ellsworth]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Fobian]]></surname>
<given-names><![CDATA[Y. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Gibbs]]></surname>
<given-names><![CDATA[M. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Gilles]]></surname>
<given-names><![CDATA[R. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Greene]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Huang]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Krieger-Burke]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Loesel]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Wager]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Whiteley]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Physiochemical drug properties associated with in vivo toxicological outcomes]]></article-title>
<source><![CDATA[Bioorganic &amp; Medicinal Chemistry Letters]]></source>
<year>2008</year>
<volume>18</volume>
<numero>17</numero>
<issue>17</issue>
<page-range>4872-5</page-range></nlm-citation>
</ref>
<ref id="B37">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Irwin]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Duan]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Torosyan]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Doak]]></surname>
<given-names><![CDATA[A. K.]]></given-names>
</name>
<name>
<surname><![CDATA[Ziebart]]></surname>
<given-names><![CDATA[K. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Sterling]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Tumanian]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Shoichet]]></surname>
<given-names><![CDATA[B. K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[An aggregation advisor for ligand discovery]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2015</year>
<volume>58</volume>
<numero>17</numero>
<issue>17</issue>
<page-range>7076-87</page-range></nlm-citation>
</ref>
<ref id="B38">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jiménez-Carvelo]]></surname>
<given-names><![CDATA[A. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Cuadros-Rodríguez]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Data mining/machine learning methods in foodomics]]></article-title>
<source><![CDATA[Current Opinion in Food Science]]></source>
<year>2021</year>
<volume>37</volume>
<page-range>76-82</page-range></nlm-citation>
</ref>
<ref id="B39">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Maggiora]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Concepts and applications of Molecular Similarity]]></source>
<year>1990</year>
<publisher-loc><![CDATA[New York ]]></publisher-loc>
<publisher-name><![CDATA[John Wiley &amp; Sons]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B40">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Juárez-Mercado]]></surname>
<given-names><![CDATA[K. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Avellaneda-Tamayo]]></surname>
<given-names><![CDATA[J. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Villegas-Quintero]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Hernández]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[C. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Food chemicals and epigenetic targets: an epi food chemical database]]></article-title>
<source><![CDATA[ACS Omega]]></source>
<year>2024</year>
</nlm-citation>
</ref>
<ref id="B41">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kaya]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Colmenarejo]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Analysis of nuisance substructures and aggregators in a comprehensive database of food chemical compounds]]></article-title>
<source><![CDATA[Journal of Agricultural and Food Chemistry]]></source>
<year>2020</year>
<volume>68</volume>
<numero>33</numero>
<issue>33</issue>
<page-range>8812-24</page-range></nlm-citation>
</ref>
<ref id="B42">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Landrum]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[RDKit: Open-source cheminformatics software]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B43">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Langdon]]></surname>
<given-names><![CDATA[S. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Brown]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Blagg]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Scaffold diversity of exemplified medicinal chemistry space]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2011</year>
<volume>51</volume>
<numero>9</numero>
<issue>9</issue>
<page-range>2174-85</page-range></nlm-citation>
</ref>
<ref id="B44">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lipinski]]></surname>
<given-names><![CDATA[C. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Lombardo]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Dominy]]></surname>
<given-names><![CDATA[B. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Feeney]]></surname>
<given-names><![CDATA[P. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings]]></article-title>
<source><![CDATA[Advanced Drug Delivery Reviews]]></source>
<year>1997</year>
<volume>23</volume>
<numero>1-3</numero>
<issue>1-3</issue>
<page-range>3-25</page-range></nlm-citation>
</ref>
<ref id="B45">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Bajorath]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Informatics for chemistry, biology, and biomedical sciences]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2021</year>
<volume>61</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>26-35</page-range></nlm-citation>
</ref>
<ref id="B46">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Maggiora]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Shanmugasundaram]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular similarity measures]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Bajorath]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chemoinformatics and computational chemical biology. Methods in molecular biology]]></source>
<year>2004</year>
<page-range>1-50</page-range><publisher-loc><![CDATA[Totowa, NJ ]]></publisher-loc>
<publisher-name><![CDATA[Humana Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B47">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Maggiora]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Vogt]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Stumpfe]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Bajorath]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular similarity in medicinal chemistry]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2014</year>
<volume>57</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>3186-204</page-range></nlm-citation>
</ref>
<ref id="B48">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemoinformatics-applications in food chemistry]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Taylor]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Advances in Food and Nutrition Research]]></source>
<year>2009</year>
<volume>58</volume>
<page-range>33-56</page-range><publisher-loc><![CDATA[Burlington ]]></publisher-loc>
<publisher-name><![CDATA[Academic Press - Elsevier Inc.]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B49">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Foodinformatics: applications of chemical information to food chemistry]]></source>
<year>2014</year>
<publisher-loc><![CDATA[Cham ]]></publisher-loc>
<publisher-name><![CDATA[Springer]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B50">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Peppard]]></surname>
<given-names><![CDATA[T. L.]]></given-names>
</name>
<name>
<surname><![CDATA[López-Vallejo]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Yongye]]></surname>
<given-names><![CDATA[A. B.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Systematic mining of generally recognized as safe (GRAS) flavor chemicals for bioactive compounds]]></article-title>
<source><![CDATA[Journal of Agricultural and Food Chemistry]]></source>
<year>2013</year>
<volume>61</volume>
<numero>31</numero>
<issue>31</issue>
<page-range>7507-14</page-range></nlm-citation>
</ref>
<ref id="B51">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Peppard]]></surname>
<given-names><![CDATA[T. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramírez-Hernández]]></surname>
<given-names><![CDATA[A. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Terrazas-Álvarez]]></surname>
<given-names><![CDATA[D. E.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemoinformatics analysis and structural similarity studies of food-related databases]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Foodinformatics: applications of chemical information to food chemistry]]></source>
<year>2014</year>
<page-range>97-110</page-range><publisher-loc><![CDATA[Cham ]]></publisher-loc>
<publisher-name><![CDATA[Springer]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B52">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Rosas-Jiménez]]></surname>
<given-names><![CDATA[J. G.]]></given-names>
</name>
<name>
<surname><![CDATA[González-Ponce]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Neme]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The pursuit of accurate predictive models of the bioactivity of small molecules]]></article-title>
<source><![CDATA[Chemical Science]]></source>
<year>2024</year>
<volume>15</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1938-52</page-range></nlm-citation>
</ref>
<ref id="B53">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Masand]]></surname>
<given-names><![CDATA[V. H.]]></given-names>
</name>
<name>
<surname><![CDATA[Sk]]></surname>
<given-names><![CDATA[M. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Kar]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Rastija]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Zaki]]></surname>
<given-names><![CDATA[M. E. A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Identification of food compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations]]></article-title>
<source><![CDATA[Chemometrics and Intelligent Laboratory Systems]]></source>
<year>2021</year>
<volume>217</volume>
<page-range>104394</page-range></nlm-citation>
</ref>
<ref id="B54">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[McCulloch]]></surname>
<given-names><![CDATA[W. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Pitts]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A logical calculus of the ideas immanent in nervous activity]]></article-title>
<source><![CDATA[The Bulletin of Mathematical Biophysics]]></source>
<year>1943</year>
<volume>5</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>115-33</page-range></nlm-citation>
</ref>
<ref id="B55">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Hernández]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical multiverse: an expanded view of chemical space]]></article-title>
<source><![CDATA[Molecular Informatics]]></source>
<year>2022</year>
<volume>41</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>2200116</page-range></nlm-citation>
</ref>
<ref id="B56">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Sánchez-Cruz]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Díaz-Eufracio]]></surname>
<given-names><![CDATA[B. I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Progress on open chemoinformatic tools for expanding and exploring the chemical space]]></article-title>
<source><![CDATA[Journal of Computer-Aided Molecular Design]]></source>
<year>2022</year>
<volume>36</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>341-54</page-range></nlm-citation>
</ref>
<ref id="B57">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Bender]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Scior]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Scaffold diversity analysis of compound data sets using an entropy-based measure]]></article-title>
<source><![CDATA[QSAR &amp; Combinatorial Science]]></source>
<year>2009</year>
<volume>28</volume>
<numero>11-12</numero>
<issue>11-12</issue>
<page-range>1551-60</page-range></nlm-citation>
</ref>
<ref id="B58">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Miljkovi&#263;]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Artificial intelligence-open science symbiosis in chemoinformatics]]></article-title>
<source><![CDATA[Artificial Intelligence in the Life Sciences]]></source>
<year>2024</year>
<volume>5</volume>
<page-range>100096</page-range></nlm-citation>
</ref>
<ref id="B59">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Miranda-Salas]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Peña-Varas]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Valenzuela Martínez]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Olmedo]]></surname>
<given-names><![CDATA[D. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Zamora]]></surname>
<given-names><![CDATA[W. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Fumagalli]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Azevedo]]></surname>
<given-names><![CDATA[D. Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Castilho]]></surname>
<given-names><![CDATA[R. O.]]></given-names>
</name>
<name>
<surname><![CDATA[Maltarollo]]></surname>
<given-names><![CDATA[V. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramírez]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Trends and challenges in chemoinformatics research in Latin America]]></article-title>
<source><![CDATA[Artificial Intelligence in the Life Sciences]]></source>
<year>2023</year>
<volume>3</volume>
<page-range>100077</page-range></nlm-citation>
</ref>
<ref id="B60">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Morales-Garzón]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Gómez-Romero]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Martin-Bautista]]></surname>
<given-names><![CDATA[M. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A word embedding-based method for unsupervised adaptation of cooking recipes]]></article-title>
<source><![CDATA[IEEE Access]]></source>
<year>2021</year>
<volume>9</volume>
<page-range>27389-404</page-range></nlm-citation>
</ref>
<ref id="B61">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Naveja]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[ChemMaps: towards an approach for visualizing the chemical space based on adaptive satellite compounds]]></article-title>
<source><![CDATA[F1000Research]]></source>
<year>2017</year>
<volume>6</volume>
<page-range>1134</page-range></nlm-citation>
</ref>
<ref id="B62">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Naveja]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Rico-Hidalgo]]></surname>
<given-names><![CDATA[M. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Analysis of a large food chemical database: chemical space, diversity, and complexity]]></article-title>
<source><![CDATA[F1000Research]]></source>
<year>2018</year>
<volume>7</volume>
<page-range>993</page-range></nlm-citation>
</ref>
<ref id="B63">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Park]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Spranger]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Kang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[FlavorGraph: a large-scale food -chemical graph for generating food representations and recommending food pairings]]></article-title>
<source><![CDATA[Scientific Reports]]></source>
<year>2021</year>
<volume>11</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>931</page-range></nlm-citation>
</ref>
<ref id="B64">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peña-Castillo]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Méndez-Lucio]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Owen]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemoinformatics in Food Science]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Engel]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Gasteiger]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Applied Chemoinformatics]]></source>
<year>2018</year>
<page-range>501-25</page-range><publisher-loc><![CDATA[Weinheim ]]></publisher-loc>
<publisher-name><![CDATA[Wiley-VCH Verlag GmbH &amp; Co. KGaA]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B65">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pletnev]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Erin]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[McNaught]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Blinov]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Tchekhovskoi]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Heller]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[InChIKey collision resistance: an experimental testing]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2012</year>
<volume>4</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>39</page-range></nlm-citation>
</ref>
<ref id="B66">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rahman]]></surname>
<given-names><![CDATA[M. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Vadrev]]></surname>
<given-names><![CDATA[S. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Magana-Mora]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Levman]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Soufan]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A novel graph mining approach to predict and evaluate food-drug interactions]]></article-title>
<source><![CDATA[Scientific Reports]]></source>
<year>2022</year>
<volume>12</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1061</page-range></nlm-citation>
</ref>
<ref id="B67">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Romano]]></surname>
<given-names><![CDATA[J. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Tatonetti]]></surname>
<given-names><![CDATA[N. P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Informatics and computational methods in natural product drug discovery: a review and perspectives]]></article-title>
<source><![CDATA[Frontiers in Genetics]]></source>
<year>2019</year>
<volume>10</volume>
<page-range>368</page-range></nlm-citation>
</ref>
<ref id="B68">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ruddigkeit]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Reymond]]></surname>
<given-names><![CDATA[J.-L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The chemical space of flavours]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Foodinformatics: applications of chemical information to food chemistry]]></source>
<year>2014</year>
<page-range>83-96</page-range><publisher-loc><![CDATA[Cham ]]></publisher-loc>
<publisher-name><![CDATA[Springer]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B69">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Russell]]></surname>
<given-names><![CDATA[S. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Russell]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Norvig]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Artificial intelligence: a modern approach]]></source>
<year>2020</year>
<publisher-loc><![CDATA[Hoboken, NJ ]]></publisher-loc>
<publisher-name><![CDATA[Pearson]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B70">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ryu]]></surname>
<given-names><![CDATA[J. Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[H. U.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[S. Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Deep learning improves prediction of drug-drug and drug-food interactions]]></article-title>
<source><![CDATA[Proceedings of the National Academy of Sciences of the United States of America]]></source>
<year>2018</year>
<volume>115</volume>
<numero>18</numero>
<issue>18</issue>
<page-range>E4304-11</page-range></nlm-citation>
</ref>
<ref id="B71">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Approaches for enhancing the analysis of chemical space for drug discovery]]></article-title>
<source><![CDATA[Expert Opinion on Drug Discovery]]></source>
<year>2022</year>
<volume>17</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>789-98</page-range></nlm-citation>
</ref>
<ref id="B72">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Aldas-Bulos]]></surname>
<given-names><![CDATA[V. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Plisson]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Natural product drug discovery in the artificial intelligence era]]></article-title>
<source><![CDATA[Chemical Science]]></source>
<year>2022</year>
<volume>13</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1526-46</page-range></nlm-citation>
</ref>
<ref id="B73">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Fernández-de Gortari]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Inteligencia artificial en el diseño de fármacos: hacia la inteligencia aumentada]]></article-title>
<source><![CDATA[Educación Química]]></source>
<year>2023</year>
<volume>34</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>17-25</page-range></nlm-citation>
</ref>
<ref id="B74">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Prado-Romero]]></surname>
<given-names><![CDATA[D. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cedillo-González]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Chávez-Hernández]]></surname>
<given-names><![CDATA[A. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Avellaneda-Tamayo]]></surname>
<given-names><![CDATA[J. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Gómez-García]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Juárez-Rivera]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A spanish chemoinformatics GitBook for chemical data retrieval and analysis using Python programming]]></article-title>
<source><![CDATA[Journal of Chemical Education]]></source>
<year>2024</year>
</nlm-citation>
</ref>
<ref id="B75">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[F. I.]]></given-names>
</name>
<name>
<surname><![CDATA[Valli]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Andricopulo]]></surname>
<given-names><![CDATA[A. D.]]></given-names>
</name>
<name>
<surname><![CDATA[da Silva Bolzani]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical space and diversity of the NuBBE database: a chemoinformatic characterization]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2019</year>
<volume>59</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>74-85</page-range></nlm-citation>
</ref>
<ref id="B76">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sánchez-Ruiz]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Colmenarejo]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Updated prediction of aggregators and assay-interfering substructures in food compounds]]></article-title>
<source><![CDATA[Journal of Agricultural and Food Chemistry]]></source>
<year>2021</year>
<volume>69</volume>
<numero>50</numero>
<issue>50</issue>
<page-range>15184-94</page-range></nlm-citation>
</ref>
<ref id="B77">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sánchez-Ruiz]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Colmenarejo]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Systematic analysis and prediction of the target space of bioactive food compounds: filling the chemobiological gaps]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2022</year>
<volume>62</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>3734-51</page-range></nlm-citation>
</ref>
<ref id="B78">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Santibáñez-Morán]]></surname>
<given-names><![CDATA[M. G.]]></given-names>
</name>
<name>
<surname><![CDATA[López-López]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Prieto-Martínez]]></surname>
<given-names><![CDATA[F. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Sánchez-Cruz]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease]]></article-title>
<source><![CDATA[RSC Advances]]></source>
<year>2020</year>
<volume>10</volume>
<numero>42</numero>
<issue>42</issue>
<page-range>25089-99</page-range></nlm-citation>
</ref>
<ref id="B79">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Santibáñez-Morán]]></surname>
<given-names><![CDATA[M. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Rico-Hidalgo]]></surname>
<given-names><![CDATA[M. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Manallack]]></surname>
<given-names><![CDATA[D. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The acid/base profile of a large food chemical database]]></article-title>
<source><![CDATA[Molecular Informatics]]></source>
<year>2019</year>
<volume>38</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1800171</page-range></nlm-citation>
</ref>
<ref id="B80">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Schroeder]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Evans]]></surname>
<given-names><![CDATA[E. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[Y.-C. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Voll]]></surname>
<given-names><![CDATA[C.-C. A.]]></given-names>
</name>
<name>
<surname><![CDATA[McDonald]]></surname>
<given-names><![CDATA[B. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Savagatrup]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Swager]]></surname>
<given-names><![CDATA[T. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemiresistive sensor array and machine learning classification of food]]></article-title>
<source><![CDATA[ACS Sensors]]></source>
<year>2019</year>
<volume>4</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>2101-8</page-range></nlm-citation>
</ref>
<ref id="B81">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sheridan]]></surname>
<given-names><![CDATA[R. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Kearsley]]></surname>
<given-names><![CDATA[S. K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Why do we need so many chemical similarity search methods?]]></article-title>
<source><![CDATA[Drug Discovery Today]]></source>
<year>2002</year>
<volume>7</volume>
<numero>17</numero>
<issue>17</issue>
<page-range>903-11</page-range></nlm-citation>
</ref>
<ref id="B82">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Shultz]]></surname>
<given-names><![CDATA[M. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Setting expectations in molecular optimizations: strengths and limitations of commonly used composite parameters]]></article-title>
<source><![CDATA[Bioorganic &amp; Medicinal Chemistry Letters]]></source>
<year>2013</year>
<volume>23</volume>
<numero>21</numero>
<issue>21</issue>
<page-range>5980-91</page-range></nlm-citation>
</ref>
<ref id="B83">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Shultz]]></surname>
<given-names><![CDATA[M. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Improving the plausibility of success with inefficient metrics]]></article-title>
<source><![CDATA[ACS Medicinal Chemistry Letters]]></source>
<year>2014</year>
<volume>5</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>2-5</page-range></nlm-citation>
</ref>
<ref id="B84">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sorokina]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Steinbeck]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Review on natural products databases: where to find data in 2020]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2020</year>
<volume>12</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>20</page-range></nlm-citation>
</ref>
<ref id="B85">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sorokina]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Merseburger]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Rajan]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Yirik]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Steinbeck]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[COCONUT online: collection of open natural products database]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2021</year>
<volume>13</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>2</page-range></nlm-citation>
</ref>
<ref id="B86">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Southan]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[InChI in the wild: an assessment of InChIKey searching in Google]]></article-title>
<source><![CDATA[Journal of Cheminformatics]]></source>
<year>2013</year>
<volume>5</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>10</page-range></nlm-citation>
</ref>
<ref id="B87">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sprous]]></surname>
<given-names><![CDATA[D. G.]]></given-names>
</name>
<name>
<surname><![CDATA[Salemme]]></surname>
<given-names><![CDATA[F. R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[A comparison of the chemical properties of drugs and FEMA/FDA notified GRAS chemical compounds used in the food industry]]></article-title>
<source><![CDATA[Food and Chemical Toxicology]]></source>
<year>2007</year>
<volume>45</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1419-27</page-range></nlm-citation>
</ref>
<ref id="B88">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Streit]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Micronutrients: types, functions, benefits and more]]></source>
<year>2023</year>
<publisher-name><![CDATA[Healthline]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B89">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Swain]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[MolVS: Molecule Validation and Standardization - MolVS 0.1.1 documentation]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B90">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tambe]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Jain]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Amin]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Mali]]></surname>
<given-names><![CDATA[S. N.]]></given-names>
</name>
<name>
<surname><![CDATA[Cruz]]></surname>
<given-names><![CDATA[J. N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Advances in the development of a 3D-printed nutraceutical delivery platform]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Inamuddin]]></surname>
</name>
<name>
<surname><![CDATA[Altalhi]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Cruz]]></surname>
<given-names><![CDATA[J. N.]]></given-names>
</name>
</person-group>
<source><![CDATA[Nutraceuticals]]></source>
<year>2023</year>
<page-range>193-222</page-range><publisher-loc><![CDATA[Londres ]]></publisher-loc>
<publisher-name><![CDATA[Academic Press]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B91">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tanimoto]]></surname>
<given-names><![CDATA[T. T.]]></given-names>
</name>
</person-group>
<source><![CDATA[IBM internal report]]></source>
<year></year>
<publisher-loc><![CDATA[Armonk, NY, USA ]]></publisher-loc>
<publisher-name><![CDATA[IBM Company]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B92">
<nlm-citation citation-type="">
<collab>The Metabolomics Innovation Centre</collab>
<source><![CDATA[FooDB]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B93">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tian]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Hou]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The application of in silico drug-likeness predictions in pharmaceutical research]]></article-title>
<source><![CDATA[Advanced Drug Delivery Reviews]]></source>
<year>2015</year>
<volume>86</volume>
<page-range>2-10</page-range></nlm-citation>
</ref>
<ref id="B94">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Todeschini]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Consonni]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mannhold]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Kubinyi]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Folkers]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Molecular descriptors for chemoinformatics]]></source>
<year>2010</year>
<publisher-loc><![CDATA[Weinheim ]]></publisher-loc>
<publisher-name><![CDATA[Wiley-VCH Verlag GmbH &amp; Co. KGaA]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B95">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tseng]]></surname>
<given-names><![CDATA[Y. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Chuang]]></surname>
<given-names><![CDATA[P.-J.]]></given-names>
</name>
<name>
<surname><![CDATA[Appell]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[When machine learning and deep learning come to the big data in food chemistry]]></article-title>
<source><![CDATA[ACS Omega]]></source>
<year>2023</year>
<volume>8</volume>
<numero>18</numero>
<issue>18</issue>
<page-range>15854-64</page-range></nlm-citation>
</ref>
<ref id="B96">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tukey]]></surname>
<given-names><![CDATA[J. W.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[The future of data analysis]]></article-title>
<source><![CDATA[Annals of Mathematical Statistics]]></source>
<year>1962</year>
<volume>33</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-67</page-range></nlm-citation>
</ref>
<ref id="B97">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tversky]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Features of similarity]]></article-title>
<source><![CDATA[Psychological Review]]></source>
<year>1977</year>
<volume>84</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>327-52</page-range></nlm-citation>
</ref>
<ref id="B98">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Van der Maaten]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Hinton]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Visualizing data using t-SNE]]></article-title>
<source><![CDATA[Journal of Machine Learning Research]]></source>
<year>2008</year>
<volume>9</volume>
<numero>86</numero>
<issue>86</issue>
<page-range>2579-605</page-range></nlm-citation>
</ref>
<ref id="B99">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Varnek]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Baskin]]></surname>
<given-names><![CDATA[I. I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemoinformatics as a theoretical chemistry discipline]]></article-title>
<source><![CDATA[Molecular Informatics]]></source>
<year>2011</year>
<volume>30</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>20-32</page-range></nlm-citation>
</ref>
<ref id="B100">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Veber]]></surname>
<given-names><![CDATA[D. F.]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[S. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheng]]></surname>
<given-names><![CDATA[H.-Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Smith]]></surname>
<given-names><![CDATA[B. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Ward]]></surname>
<given-names><![CDATA[K. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Kopple]]></surname>
<given-names><![CDATA[K. D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular properties that influence the oral bioavailability of drug candidates]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2002</year>
<volume>45</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>2615-23</page-range></nlm-citation>
</ref>
<ref id="B101">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Veselkov]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[González]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Aljifri]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Galea]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Mirnezami]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Youssef]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Bronstein]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Laponogov]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[HyperFoods: machine intelligent mapping of cancer-beating molecules in foods]]></article-title>
<source><![CDATA[Scientific Reports]]></source>
<year>2019</year>
<volume>9</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>9237</page-range></nlm-citation>
</ref>
<ref id="B102">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Voruganti]]></surname>
<given-names><![CDATA[V. S.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Precision Nutrition: Recent Advances in Obesity]]></article-title>
<source><![CDATA[Physiology]]></source>
<year>2023</year>
<volume>38</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>42-50</page-range></nlm-citation>
</ref>
<ref id="B103">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Weininger]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules]]></article-title>
<source><![CDATA[Journal of Chemical Information and Computer Sciences]]></source>
<year>1988</year>
<volume>28</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>31-6</page-range></nlm-citation>
</ref>
<ref id="B104">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Willett]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Barnard]]></surname>
<given-names><![CDATA[J. M.]]></given-names>
</name>
<name>
<surname><![CDATA[Downs]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Chemical similarity searching]]></article-title>
<source><![CDATA[Journal of Chemical Information and Computer Sciences]]></source>
<year>1998</year>
<volume>38</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>983-96</page-range></nlm-citation>
</ref>
<ref id="B105">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wishart]]></surname>
<given-names><![CDATA[D. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Feunang]]></surname>
<given-names><![CDATA[Y. D.]]></given-names>
</name>
<name>
<surname><![CDATA[Guo]]></surname>
<given-names><![CDATA[A. C.]]></given-names>
</name>
<name>
<surname><![CDATA[Lo]]></surname>
<given-names><![CDATA[E. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Marcu]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Grant]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Sajed]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Johnson]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Sayeeda]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Assempour]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Iynkkaran]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Maciejewski]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Gale]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Wilson]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Chin]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cummings]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Le]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Pon]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Knox]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Wilson]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[DrugBank 5.0: a major update to the DrugBank database for 2018]]></article-title>
<source><![CDATA[Nucleic Acids Research]]></source>
<year>2018</year>
<volume>46</volume>
<numero>D1</numero>
<issue>D1</issue>
<page-range>D1074-82</page-range></nlm-citation>
</ref>
<ref id="B106">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cai]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Xie]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Concepts and applications of chemical fingerprint for hit and lead screening]]></article-title>
<source><![CDATA[Drug Discovery Today]]></source>
<year>2022</year>
<volume>27</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>103356</page-range></nlm-citation>
</ref>
<ref id="B107">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zhu]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Big data and artificial intelligence modeling for drug discovery]]></article-title>
<source><![CDATA[Annual Review of Pharmacology and Toxicology]]></source>
<year>2020</year>
<volume>60</volume>
<page-range>573-89</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
