<?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>2304-0106</journal-id>
<journal-title><![CDATA[Anales de la Academia de Ciencias de Cuba]]></journal-title>
<abbrev-journal-title><![CDATA[Anales de la ACC]]></abbrev-journal-title>
<issn>2304-0106</issn>
<publisher>
<publisher-name><![CDATA[Academia de Ciencias de Cuba]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S2304-01062021000100013</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Aplicaciones y potencialidades de los métodos de diseño computacional en estudios ambientales y farmacocinéticos]]></article-title>
<article-title xml:lang="en"><![CDATA[Potentialities and applications of computational design methods in environmental and pharmacokinetic studies]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Castillo-Garit]]></surname>
<given-names><![CDATA[Juan Alberto]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González-Díaz]]></surname>
<given-names><![CDATA[Humberto]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Cañizares-Carmenate]]></surname>
<given-names><![CDATA[Yudith]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Torrens]]></surname>
<given-names><![CDATA[Francisco]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pham-The]]></surname>
<given-names><![CDATA[Hai]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Martínez-López]]></surname>
<given-names><![CDATA[Yoan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Diéguez-Santana]]></surname>
<given-names><![CDATA[Karel]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad de Ciencias Médicas de Villa Clara Unidad de Toxicología Experimental ]]></institution>
<addr-line><![CDATA[ Santa Clara]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad del País Vasco Departamento de Química Orgánica II ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Spain</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Central Marta Abreu Facultad de Química-Farmacia CAMD-BIR Unit]]></institution>
<addr-line><![CDATA[ Santa Clara]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Universidad de Valencia Instituto de Ciencia Molecular ]]></institution>
<addr-line><![CDATA[Paterna Valencia]]></addr-line>
<country>Spain</country>
</aff>
<aff id="Af5">
<institution><![CDATA[,Hanoi University of Pharmacy  ]]></institution>
<addr-line><![CDATA[Hoan Kiem Hanoi]]></addr-line>
<country>Viet Nam</country>
</aff>
<aff id="Af6">
<institution><![CDATA[,Universidad de Camagüey Facultad Ciencias de la Computación Departamento de Ciencias de la Computación]]></institution>
<addr-line><![CDATA[ Camagüey]]></addr-line>
<country>Cuba</country>
</aff>
<aff id="Af7">
<institution><![CDATA[,Universidad Estatal Amazónica Facultad de Ingeniería Ambiental ]]></institution>
<addr-line><![CDATA[ Puyo]]></addr-line>
<country>Ecuador</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>04</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>04</month>
<year>2021</year>
</pub-date>
<volume>11</volume>
<numero>1</numero>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_arttext&amp;pid=S2304-01062021000100013&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_abstract&amp;pid=S2304-01062021000100013&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.sld.cu/scielo.php?script=sci_pdf&amp;pid=S2304-01062021000100013&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[RESUMEN  Introducción:  La evaluación de los efectos adversos de los contaminantes sobre los ecosistemas y la predicción de propiedades farmacocinéticas de compuestos, son campos de investigación de gran interés. Objetivos: desarrollar modelos computacionales que permitan la predicción, lo más acertada posible, del potencial ecotoxicológico de sustancias químicas de interés; así como la predicción de propiedades farmacocinéticas.  Métodos:  Para el desarrollo de los modelos predictivos se recopilaron bases de datos de toxicidad, mecanismos de acción toxica, permeabilidad a través de barreras biológicas y propiedades quirales. Se emplearon técnicas de estadística, técnicas de inteligencia artificial o de machine learning según el objetivo. Asimismo, se emplearon programas reconocidos internacionalmente y programas propios.  Resultados:  Como resultados más importantes se tuvieron nuevos modelos computacionales que permiten predecir mejor los efectos adversos de los compuestos sobre el medio ambiente y nuevos modelos para predecir el paso a través de membranas biológicas, así como la definición de nuevos descriptores quirales. Los resultados han sido publicados en revistas de alto impacto, presentados en eventos científicos y han obtenidos varios premios tanto nacionales como internacionales. Conclusiones: El trabajo permitió profundizar la colaboración con varias universidades nacionales y extranjeras. Los nuevos modelos desarrollados están a disposición de la comunidad científica internacional.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[ABSTRACT  Introduction:  Predictions of environmental adverse effects and pharmacokinetic properties of compounds are areas of great interest. Objectives: The aim of this work is to develop computational models to predict ecotoxicological risk and to predict pharmacokinetic properties.  Methods:  In order to develop the computational models, several databases of toxicity, mode of toxic action, permeability across human barriers and chiral properties were collected. According to the specific study, statistical techniques as well as artificial intelligence and/or machine learning techniques were employed. We used several international software as well as software developed by our groups.  Results:  The main results are the development of new QSAR models to predict environmental toxicity of chemicals, new models to predict the permeability of compounds as well as the computational definition of new chiral descriptors. The results have been published in internationally recognized journals, presented in conferences and have obtained several national and international awards. Conclusions: The work permits increasing the collaboration with several universities from Cuba and other countries. The new developed models are available for the international scientific community.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[diseño computacional]]></kwd>
<kwd lng="es"><![CDATA[ecotoxicología]]></kwd>
<kwd lng="es"><![CDATA[estudios ambientales]]></kwd>
<kwd lng="es"><![CDATA[farmacocinética]]></kwd>
<kwd lng="es"><![CDATA[quiralidad]]></kwd>
<kwd lng="en"><![CDATA[computational design]]></kwd>
<kwd lng="en"><![CDATA[ecotoxicology]]></kwd>
<kwd lng="en"><![CDATA[environmental studies]]></kwd>
<kwd lng="en"><![CDATA[pharmacokinetic]]></kwd>
<kwd lng="en"><![CDATA[chirality]]></kwd>
</kwd-group>
</article-meta>
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