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Application 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 pbkp_redicted, applying the QSARPalabras 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:scopusMulti-target QSPR assemble of a Complex Network for the distribution of chemicals to biphasic systems and biological tissues
ArticleAbstract: Chemometrics, that based pbkp_rediction on the probability of chemical distribution to different sysPalabras claves:antibacterial compounds, Antimicrobial drugs, complex networks, Markov chains, Partition coefficient, QSPR, Spectral moments, tissue distribution, topological indicesAutores:Agüero-Chapin G., Castañeda-Cancio N., del Río M., González‐díaz H., Maykel Cruz-Monteagudo, Pérez M.A.C., Uriarte E.Fuentes:scopusTotal and local quadratic indices of the "molecular pseudograph's atom adjacency matrix". Application to pbkp_rediction of Caco-2 permeability of drugs
ArticleAbstract: The high interest in the pbkp_rediction of the intestinal absorption for New Chemical Entities (NCEsPalabras claves:Caco-2 cell, Drug Absorption, QSPerR, Quadratic Indices, TOMO-COMD SoftwareAutores:Montero-Cabrera L.A., Ofori E., Pérez M.A.C., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus