Mostrando 4 resultados de: 4
Subtipo de publicación
Article(4)
Publisher
Bioorganic and Medicinal Chemistry(1)
Current Computer-Aided Drug Design(1)
European Journal of Medicinal Chemistry(1)
Molecular Diversity(1)
Área temáticas
Farmacología y terapéutica(2)
Física aplicada(1)
Medicina y salud(1)
Química analítica(1)
Química y ciencias afines(1)
Área de conocimiento
Bioquímica(2)
Farmacología(2)
Relación cuantitativa estructura-actividad(2)
Aprendizaje automático(1)
Descubrimiento de fármacos(1)
Origen
scopus(4)
Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities
ArticleAbstract: We complement new physically interpretable descriptors inspired by the Lipinski's rules of drug bioaPalabras claves:Aqueous solubility, Molecular descriptors, QSPR Theory, Replacement methodAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Pablo R. Duchowicz, Talevi A.Fuentes: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: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:scopusPbkp_rediction of drug intestinal absorption by new linear and non-linear QSPR
ArticleAbstract: In order to minimize the high attrition rate that usually characterizes drug research and developmenPalabras claves:ADME properties, Drug intestinal absorption, Model's applicability domain, Molecular descriptors, QSPR Theory, Replacement methodAutores:Bellera C.L., Bruno-Blanch L.E., Castro E.A., Goodarzi M., Ortiz E.V., Pablo R. Duchowicz, Pesce G., Talevi A.Fuentes:scopus