<?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>1665-1146</journal-id>
<journal-title><![CDATA[Boletín médico del Hospital Infantil de México]]></journal-title>
<abbrev-journal-title><![CDATA[Bol. Med. Hosp. Infant. Mex.]]></abbrev-journal-title>
<issn>1665-1146</issn>
<publisher>
<publisher-name><![CDATA[Instituto Nacional de Salud, Hospital Infantil de México Federico Gómez]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-11462016000600411</article-id>
<article-id pub-id-type="doi">10.1016/j.bmhimx.2016.10.006</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Application of computational methods for anticancer drug discovery, design, and optimization]]></article-title>
<article-title xml:lang="es"><![CDATA[Aplicación de métodos computacionales para el descubrimiento, diseño y optimización de fármacos contra el cáncer]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Prada-Gracia]]></surname>
<given-names><![CDATA[Diego]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Huerta-Yépez]]></surname>
<given-names><![CDATA[Sara]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Moreno-Vargas]]></surname>
<given-names><![CDATA[Liliana M.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="A01">
<institution><![CDATA[,Icahn School of Medicine at Mount Sinai Icahn Medical Institute Building Department of Pharmacological Sciences]]></institution>
<addr-line><![CDATA[New York ]]></addr-line>
<country>USA</country>
</aff>
<aff id="A02">
<institution><![CDATA[,Hospital Infantil de México Federico Gómez Unidad de Investigación en Enfermedades Oncológicas ]]></institution>
<addr-line><![CDATA[Mexico City ]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2016</year>
</pub-date>
<volume>73</volume>
<numero>6</numero>
<fpage>411</fpage>
<lpage>423</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-11462016000600411&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-11462016000600411&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-11462016000600411&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: Developing a novel drug is a complex, risky, expensive and time-consuming venture. It is estimated that the conventional drug discovery process ending with a new medicine ready for the market can take up to 15 years and more than a billion USD. Fortunately, this scenario has recently changed with the arrival of new approaches. Many novel technologies and methodologies have been developed to increase the efficiency of the drug discovery process, and computational methodologies have become a crucial component of many drug discovery programs. From hit identification to lead optimization, techniques such as ligand- or structure-based virtual screening are widely used in many discovery efforts. It is the case for designing potential anticancer drugs and drug candidates, where these computational approaches have had a major impact over the years and have provided fruitful insights into the field of cancer. In this paper, we review the concept of rational design presenting some of the most representative examples of molecules identified by means of it. Key principles are illustrated through case studies including specifically successful achievements in the field of anticancer drug design to demonstrate that research advances, with the aid of in silico drug design, have the potential to create novel anticancer drugs.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El desarrollo de un nuevo fármaco es un proceso complejo y arriesgado que requiere una enorme cantidad de tiempo y dinero. Se estima que el proceso estándar para producir un nuevo fármaco, desde su descubrimiento hasta que acaba en el mercado, puede tardar hasta 15 años y tener un costo de mil millones de dólares (USD). Por fortuna, este escenario ha cambiado recientemente con la llegada de nuevas tecnologías y metodologías. Entre ellas, los métodos computacionales se han convertido en un componente determinante en muchos programas de descubrimiento de fármacos. En un esfuerzo por incrementar las posibilidades de encontrar nuevas moléculas con potencial farmacológico, se utilizan técnicas como el cribado virtual de quimiotecas construidas con base en ligandos o estructuras para la identificación de hits y hasta para la optimización de compuestos líder. En lo que respecta al diseño y descubrimiento de nuevos candidatos a fármacos contra el cáncer, estos enfoques tienen, a la fecha, un impacto importante y aportan nuevas posibilidades terapéuticas. En este artículo se revisa el concepto del diseño racional de moléculas con potencial farmacológico, ilustrando los principios clave con algunos de los ejemplos más representativos y exitosos de moléculas identificadas mediante estas aproximaciones. Se incluyen casos desarrollados en el campo del diseño de fármacos contra el cáncer con la finalidad de mostrar cómo, con la ayuda del diseño asistido por computadora, se pueden generar nuevos fármacos que den esperanza a millones de pacientes.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Descubrimiento y diseño de fármacos asistidos por ordenador]]></kwd>
<kwd lng="es"><![CDATA[Predicción de blancos]]></kwd>
<kwd lng="es"><![CDATA[Farmacóforo]]></kwd>
<kwd lng="es"><![CDATA[Identificación de hits]]></kwd>
<kwd lng="es"><![CDATA[Optimización de líderes]]></kwd>
<kwd lng="es"><![CDATA[Cáncer]]></kwd>
<kwd lng="en"><![CDATA[Computer-Aided Drug Discovery and Design (CADDD)]]></kwd>
<kwd lng="en"><![CDATA[Target prediction]]></kwd>
<kwd lng="en"><![CDATA[Pharmacophore]]></kwd>
<kwd lng="en"><![CDATA[Hit identification]]></kwd>
<kwd lng="en"><![CDATA[Lead optimization]]></kwd>
<kwd lng="en"><![CDATA[Cancer]]></kwd>
</kwd-group>
</article-meta>
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