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A TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)
ArticleAbstract: Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to predict aPalabras claves:anticancer activity, Indolcarbazole, Leukemia antitumor agents, RebeccamycinAutores:García-Mera X., Molina-Ruiz R., Natalia Dias Soeiro Cordeiro M., Perez González M., Rodríguez-Borges J.E., Saíz-Urra L., Yunierkis Perez-CastilloFuentes:googlescopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is predicted, applying the QSAR theoPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes:scopusApplication of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We predict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPR treaPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M.Fuentes:scopusQSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals
ArticleAbstract: We report the results of a calculation of the normal boiling points of a representative set of 200 oPalabras claves:Boiling point, Correlation Weighting of Atomic Orbitals, Flexible Molecular DescriptorsAutores:Castro E.A., Pablo R. Duchowicz, Perez González M., Toropov A.A.Fuentes:scopusMultidimensional drug design: Simultaneous analysis of binding and relative efficacy profiles of n<sup>6</sup>-substituted-4′-thioadenosines A <inf>3</inf> adenosine receptor agonists
ArticleAbstract: Desirability theory (DT) is a well-known multi-criteria decision-making approach. In this work, DT iPalabras claves:A adenosine receptor agonists 3, Belief theory, chemoinformatics, Desirability theory, Drug Discovery, Ligand-based virtual screening, Simultaneous analysisAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Perez González M., Teijeira M.Fuentes:scopusTheoretical prediction of antiproliferative activity against murine leukemia tumor cell line (L1210). 3D-morse descriptor and its application in computational chemistry)
ArticleAbstract: Cancer is among the top ten causes of death in the world but in spite of the efforts of the pharmacePalabras claves:3D-MoRSE, anticancer activity, Indolocarbazoles derivatives, QSARAutores:García-Mera X., Natalia Dias Soeiro Cordeiro M., Perez González M., Rodríguez-Borges J.E., Ruiz R.M., Saíz-Urra L., Yunierkis Perez-CastilloFuentes:googlescopus