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3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopus3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’and their application to central chirality codification: classification of ACE inhibitors and …
OtherAbstract: Quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ have been generalized to coPalabras claves:Autores:Yovani Marrero-PonceFuentes:google3D-MEDNEs: An Alternative “In Silico” Technique for Chemical Research in Toxicology. 1. Prediction of Chemically Induced Agranulocytosis.
OtherAbstract: A novel approach to molecular negentropy from the point of view of Markov models is introduced. StocPalabras claves:Autores:Yovani Marrero-PonceFuentes:google3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopus3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusA comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA new topological descriptors based model for predicting intestinal epithelial transport of drugs in caco-2 cell culture
ArticleAbstract: Purpose: Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability aPalabras claves:Autores:González‐díaz H., Pérez M.A.C., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA novel in-silico approach for QSAR studies of anabolic and androgenic activities in the 17β-hydroxy-5α-androstane steroid family
ArticleAbstract: Predictive Quantitative Structure-Activity Relationship (QSAR) models of anabolic and androgenic actPalabras claves:Genetic Algorithms, Levator ani muscle, Quantitative Structure-Activity Relationship, Seminal vesicle, Ventral prostateAutores:Alonso-Becerra E., Alvarez-Ginarte Y.M., Crespo-Otero R., Montero-Cabrera L.A., Pardillo-Fontdevila E., Ruíz-García J.A., Santana R., Yovani Marrero-PonceFuentes:googlescopusAPLICACIONES DE LAS INVARIANTES DE VÉRTICES LOCALES PARA CALCULAR DESCRIPTORES MOLECULARES.
OtherAbstract: Los descriptores moleculares (DMs) son útiles para el diseño molecular y permiten obtener modelos maPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleAPLICACIÓN DE LOS ÍNDICES LINEALESA LA PREDICCIÓN DE LA ACTIVIDAD ANTIBACTERIANA Y PROPIEDADES FÍSICAS Y QUÍMICAS DE COMPUESTOS ORGÁNICOS.
OtherAbstract: En este articulo nosotros describimos laaplicación de un nuevo grupo de descriptores molecular: índiPalabras claves:Autores:Yovani Marrero-PonceFuentes:google