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Chemometrics and Intelligent Laboratory Systems(2)
Current Computer-Aided Drug Design(2)
Medicinal Chemistry Research(2)
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Bioorganic and Medicinal Chemistry Letters(1)
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scopus(16)
Computer-aided linear modeling employing QSAR for drug discovery
ReviewAbstract: Quantitative structure-activity relationship (QSAR) is a computational process that relates the chemPalabras claves:biological activity, Computer software, pbkp_rediction, QSARAutores:Brown S.A., Castro E.A., Ibezim E.C., Ibezim N.E., Mullen L.M.A., Onyishi I.V., Pablo R. DuchowiczFuentes:scopusAnti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides
ArticleAbstract: In a continuing effort to identify new active compounds for combating Chagas disease and other neglePalabras claves:Anti-trypanosomal, Chagas disease, Multivariable Linear Regression, QSAR, Quinoxaline N-oxide, Replacement methodAutores:Benítez D., Castro E.A., Cerecetto H., González M., Monge A., Pablo R. Duchowicz, Vicente E.Fuentes:scopusConformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors
ArticleAbstract: Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required inPalabras claves:Cáncer, HER2, QSAR, Tyrosine kinase proteinAutores:Bacelo D.E., Castro E.A., Fioressi S.E., Ibezim N.E., Pablo R. Duchowicz, Wróbel K.Fuentes:scopusConsidering the molecular conformational flexibility in QSAR studies
Book PartAbstract: Conformational flexibility is a crucial aspect to be considered from the molecular structure for obtPalabras claves:ALGORITHMS, Molecules, QSAR, Replacement method, Stepwise inclusion techniqueAutores:Castro E.A., García J., Pablo R. DuchowiczFuentes:scopusAn Integrated drug development approach applying topological descriptors
ArticleAbstract: We describe the opportunities posed by computer-assisted drug design in the light of two aspects ofPalabras claves:ADMET filters, Classifiers, drug repurposing, Linear models, QSAR, Replacement method, Topological descriptors, Virtual ScreeningAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Di Ianni M., Pablo R. Duchowicz, Talevi A.Fuentes:scopusEnhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories
ArticleAbstract: The selection of an optimal set of molecular descriptors from a much larger collection of such regrePalabras claves:Enhanced replacement method, Genetic Algorithm, QSAR, QSPRAutores:Mercader A.G., Pablo R. DuchowiczFuentes:scopusEnsemble learning application to discover new trypanothione synthetase inhibitors
ArticleAbstract: Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest diseasePalabras claves:Chagas disease, ensemble learning, Machine learning, QSAR, TRYPANOSOMA CRUZI, Trypanothione synthetaseAutores:Alice J.I., Bellera C.L., Benítez D., Comini M.A., Pablo R. Duchowicz, Talevi A.Fuentes:scopusLacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis
ArticleAbstract: Lacosamide is an anticonvulsant drug which presents carbonic anhydrase inhibition. In this paper, wePalabras claves:Anticonvulsant activity, Carbonic Anhydrase, Dragon descriptors, Lacosamide derivatives, Molecular docking, QSARAutores:Andrada M.F., Estrada M.R., Martinez J.C.G., Pablo R. Duchowicz, Torrens F., Vega-Hissi E.G.Fuentes:scopusIn Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches
ArticleAbstract: Chagas and leishmaniasis are two neglected diseases considered as public health problems worldwide,Palabras claves:Adme, antiprotozoal evaluation, chagas, leishmaniasis, Molecular docking, naphthoquinones, QSARAutores:Arias Soler K.A., Cárdenas-Chaparro A., Gómez Castaño J.A., Nossa González D.L., Pablo R. Duchowicz, Prieto Cárdenas L.S., Rozo W.Fuentes:scopusQSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents
ArticleAbstract: In a continuing effort of our research group to identify new active compounds against MycobacteriumPalabras claves:Multivariable Linear Regression, QSAR, Quinoxaline oxides, Replacement method, TuberculosisAutores:Castro E.A., Monge A., Pablo R. Duchowicz, Vicente E.Fuentes:scopus