<?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>0187-893X</journal-id>
<journal-title><![CDATA[Educación química]]></journal-title>
<abbrev-journal-title><![CDATA[Educ. quím]]></abbrev-journal-title>
<issn>0187-893X</issn>
<publisher>
<publisher-name><![CDATA[Universidad Nacional Autónoma de México, Facultad de Química]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0187-893X2017000100009</article-id>
<article-id pub-id-type="doi">10.1016/j.eq.2016.06.002</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Descubrimiento y desarrollo de fármacos: un enfoque computacional]]></article-title>
<article-title xml:lang="en"><![CDATA[Drug discovery and development: A computational approach]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Saldívar-González]]></surname>
<given-names><![CDATA[Fernanda]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Prieto-Martínez]]></surname>
<given-names><![CDATA[Fernando D.]]></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-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>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2017</year>
</pub-date>
<volume>28</volume>
<numero>1</numero>
<fpage>51</fpage>
<lpage>58</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S0187-893X2017000100009&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S0187-893X2017000100009&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S0187-893X2017000100009&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El descubrimiento de fármacos es un proceso complejo y costoso en el cual convergen diversas áreas del conocimiento. En años recientes métodos computacionales se han integrado a este esfuerzo multidisciplinario y su enseñanza en cursos de Química Farmacéutica es fundamental. En un proyecto determinado, la aplicación de estrategias de cómputo depende de la información disponible del sistema y de los objetivos específicos del estudio. A la fecha, los métodos computacionales han contribuido, entre otras aplicaciones, al análisis eficiente de datos, al filtrado de colecciones de compuestos para seleccionar moléculas para evaluación experimental, a la generación de hipótesis para ayudar a entender el mecanismo de acción de fármacos y al diseño de nuevas estructuras químicas. Además, los métodos de cómputo han tenido aportaciones significativas para desarrollar medicamentos que se encuentran en uso clínico. Sin embargo, quedan muchos retos que afrontar, los mismos que estimulan la innovación y el mejoramiento de métodos que se integren en el esfuerzo multidisciplinario del desarrollo de fármacos.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: Drug discovery is a complex and expensive process where different research areas converge. Computational methods have been part of the multidisciplinary efforts and their principles should be included in courses of Medicinal Chemistry. In a given project, the application of computational approaches depends on the information available for the system and the specific goals of the study. Computational approaches have made key contributions to perform efficient analyses of data, filtering compounds collections to select molecules for experimental screening, generate hypothesis to understand the mechanism of action of drugs, and the design of new chemical structures. In addition, computational methods have made significant contributions to develop drugs that are in clinical use. However, there are several challenges to face. Addressing these challenges promote innovation and improvement of methodologies that form part of the multidisciplinary effort to develop drugs.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Acoplamiento molecular]]></kwd>
<kwd lng="es"><![CDATA[Descubrimiento de fármacos]]></kwd>
<kwd lng="es"><![CDATA[Modelado molecular]]></kwd>
<kwd lng="es"><![CDATA[Quimioinformática]]></kwd>
<kwd lng="es"><![CDATA[Relaciones estructura-actividad]]></kwd>
<kwd lng="en"><![CDATA[Molecular docking]]></kwd>
<kwd lng="en"><![CDATA[Drug discovery]]></kwd>
<kwd lng="en"><![CDATA[Molecular modeling]]></kwd>
<kwd lng="en"><![CDATA[Chemoinformatics]]></kwd>
<kwd lng="en"><![CDATA[Structure-activity relationships]]></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[Cui]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Tran-Dubé]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Shen]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Nambu]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Kung]]></surname>
<given-names><![CDATA[P. P.]]></given-names>
</name>
<name>
<surname><![CDATA[Pairish]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structure based drug design of crizotinib (PF-02341066), a potent and selective dual inhibitor of mesenchymal-epithelial transition Factor (c-MET) kinase and anaplastic lymphoma kinase (ALK)]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2011</year>
<volume>54</volume>
<numero>18</numero>
<issue>18</issue>
<page-range>6342-63</page-range></nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ertl]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups]]></article-title>
<source><![CDATA[Journal of Chemical Information and Computer Sciences]]></source>
<year>2003</year>
<volume>43</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>374-80</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hernández-Campos]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Velázquez-Martínez]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Castillo]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[López-Vallejo]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Jia]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Docking of protein kinase b inhibitors: Implications in the structure-based optimization of a novel scaffold]]></article-title>
<source><![CDATA[Chemical Biology and Drug Deign]]></source>
<year>2010</year>
<volume>76</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>269-76</page-range></nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kuck]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Singh]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Lyko]]></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[Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation]]></article-title>
<source><![CDATA[Bioorganic and Medicinal Chemistry]]></source>
<year>2010</year>
<volume>18</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>822-9</page-range></nlm-citation>
</ref>
<ref id="B5">
<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>
</person-group>
<article-title xml:lang=""><![CDATA[Aplicaciones exitosas del diseño de fármacos utilizando métodos computacionales]]></article-title>
<source><![CDATA[Ciencia]]></source>
<year>2007</year>
<volume>59</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-8</page-range><publisher-loc><![CDATA[Mexico ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B6">
<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>
</person-group>
<article-title xml:lang=""><![CDATA[Advances in computational approaches for drug discovery based on natural products]]></article-title>
<source><![CDATA[Revista Latinoamericana de Química]]></source>
<year>2013</year>
<volume>41</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>95-110</page-range></nlm-citation>
</ref>
<ref id="B7">
<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[Edwards]]></surname>
<given-names><![CDATA[B. S.]]></given-names>
</name>
<name>
<surname><![CDATA[Pinilla]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Appel]]></surname>
<given-names><![CDATA[J. R.]]></given-names>
</name>
<name>
<surname><![CDATA[Giu-lianotti]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Santos]]></surname>
<given-names><![CDATA[R. G.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Rapid scanning structure-activity relationships in combinatorial data sets: Identification of activity switches]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modelin]]></source>
<year>2013</year>
<volume>53</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>1475-85</page-range></nlm-citation>
</ref>
<ref id="B8">
<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[Fernández-de-Gortari]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Naveja]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Avances en el diseño de fármacos asistido por computadora]]></article-title>
<source><![CDATA[Educación Química]]></source>
<year>2015</year>
<volume>26</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>180-6</page-range></nlm-citation>
</ref>
<ref id="B9">
<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[Giulianotti]]></surname>
<given-names><![CDATA[M. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Shen]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Yao]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Singh]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Discovery of a novel protein kinase b inhibitor by structure-based virtual screening]]></article-title>
<source><![CDATA[Bioorganic and Medicinal Chemistry Letters]]></source>
<year>2009</year>
<volume>19</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>4634-8</page-range></nlm-citation>
</ref>
<ref id="B10">
<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[Lopez-Vallejo]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Castillo]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Diseño de fármacos asistido por computadora]]></article-title>
<source><![CDATA[Educación Química]]></source>
<year>2006</year>
<volume>17</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>452-7</page-range></nlm-citation>
</ref>
<ref id="B11">
<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[Méndez-Lucio]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Yoo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Dueñas]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Discovery and development of DNA methyltransferase inhibitors using in silico approaches]]></article-title>
<source><![CDATA[Drug Discovery Today]]></source>
<year>2015</year>
<volume>20</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>569-77</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Méndez-Lucio]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Tran]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Meurice]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Muller]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Towards drug repurposing in epigenetics: Olsa-lazine as a novel hypomethylating compound active in a cellular context]]></article-title>
<source><![CDATA[ChemMedChem]]></source>
<year>2014</year>
<volume>9</volume>
<page-range>560-5</page-range></nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Naveja]]></surname>
<given-names><![CDATA[J. J.]]></given-names>
</name>
<name>
<surname><![CDATA[Dueñas-González]]></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[Drug repurposing for epigenetic targets guided by computational methods]]></article-title>
<person-group person-group-type="editor">
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Epi-informatics: Discovery and development of small molecule epigenetic drugs and probes]]></source>
<year>2016</year>
<page-range>327-58</page-range><publisher-loc><![CDATA[Londres, Reino Unido ]]></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[Nicola]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Gilson]]></surname>
<given-names><![CDATA[M. K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Public domain databases for medicinal chemistry]]></article-title>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2012</year>
<volume>55</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>6987-7002</page-range></nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Scior]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Bender]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Tresadern]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Martínez-Mayorga]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Langer]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Recognizing pitfalls in virtual screening: A critical review]]></article-title>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2012</year>
<volume>52</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>867-81</page-range></nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Scior]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Bernard]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Medina-Franco]]></surname>
<given-names><![CDATA[J. L.]]></given-names>
</name>
<name>
<surname><![CDATA[Maggiora]]></surname>
<given-names><![CDATA[G. M.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Large compound databases for structure-activity relationships studies in drug discovery]]></article-title>
<source><![CDATA[Mini Reviews in Medicinal Chemistry]]></source>
<year>2007</year>
<volume>7</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>851-60</page-range></nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Talele]]></surname>
<given-names><![CDATA[T. T.]]></given-names>
</name>
<name>
<surname><![CDATA[Khedkar]]></surname>
<given-names><![CDATA[S. A.]]></given-names>
</name>
<name>
<surname><![CDATA[Rigby]]></surname>
<given-names><![CDATA[A. C.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Successful applications of computer aided drug discovery: Moving drugs from concept to the clinic]]></article-title>
<source><![CDATA[Current Topics in Medicinal Chemistry]]></source>
<year>2010</year>
<volume>10</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>127-41</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
