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Chemometrics Applications and Research: QSAR in Medicinal Chemistry(1)
Chemometrics and Intelligent Laboratory Systems(1)
Combinatorial Chemistry and High Throughput Screening(1)
Journal of Molecular Graphics and Modelling(1)
Science of the Total Environment(1)
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Química analítica(2)
Química orgánica(2)
Aceites, grasas, ceras y gases industriales(1)
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scopus(5)
Considering 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:scopusPartial order theory applied to QSPR-QSAR studies
ReviewAbstract: There exists a great amount of information on ranking methods provided in the literature, a new appePalabras claves:Genetic Algorithms, Hasse diagram technique, Molecular descriptors, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes: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:scopusQSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives
ArticleAbstract: We establish useful models that relate experimentally measured biological activities of compounds toPalabras claves:Antifeedant activity, Flavone derivatives, pED 50, QSAR Theory, Replacement methodAutores:Autino J.C., Bennardi D.O., Castro E.A., Goodarzi M., Ocsachoque M.A., Ortiz E.V., Pablo R. Duchowicz, Romanelli G.P., Ruiz D.M.Fuentes:scopusPbkp_rediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR
ArticleAbstract: We provide QSAR models for the growth inhibition of the ciliated protozoan Tetrahymena pyriformis byPalabras claves:Flexible descriptors, IGC 50, Phenol derivatives, QSAR studies, Replacement method, Tetrahymena pyriformisAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. DuchowiczFuentes:scopus