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Comparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors
ArticleAbstract: Cluster algorithms play an important role in diversity related tasks of modern chemoinformatics, witPalabras claves:Autores:García-De La Vega J.M., Grau-Ábalo R.d.C., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:googlescopusComparison of novelproximity models in Chemoinformatics
ArticleAbstract: This work comprises the computational implementation in the Java environment of 21 proximity modelsPalabras claves:Machine-learning descriptor selection, Medicinal chemistry data set, Proximity model, Similarity searchingAutores:Del Corazón Grau Ábalo R., Díaz Y.H., García-De La Vega J.M., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:scopusBeyond model interpretability using LDA and decision trees for α-amylase and α-glucosidase inhibitor classification studies
ArticleAbstract: In this report are used two data sets involving the main antidiabetic enzyme targets α-amylase and αPalabras claves:antidiabetic agents, Decision Trees, linear discriminant analysis, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, Karel Diéguez-Santana, Pham-The H., Rasulev B., Rivera-Borroto O.M., Thu H.L.T.Fuentes:scopusA Fuzzy System Classification Approach for QSAR Modeling of αAmylase and α-Glucosidase Inhibitors
ArticleAbstract: Introduction: This report proposes the application of a new Machine Learning algorithm called FuzzyPalabras claves:Anti-diabetic agents, FURIA-C, induction rule, Lda, machine-learning techniques, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, González‐díaz H., Karel Diéguez-Santana, Rasulev B., Rivera-Borroto O.M.Fuentes:googlescopusExploring the QSAR’s pbkp_redictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets
ArticleAbstract: Graph derivative indices (GDIs) have recently been defined over N-atoms (N = 2, 3 and 4) simultaneouPalabras claves:CARDD suite, DIVATI module, feature selection, free and open source software, genetic algorithm, Friedman test for multiple comparisons, graph derivative indices, Keysfinder framework, Molecular descriptors, multiple linear regression, QSAR model, TOMOCOMD systemAutores:Hurtado E., Orozco-Ugarriza M.E., Oscar Martínez Santiago, Ramos Y., Rivera-Borroto O.M., Treto-Suarez M.A., Vergara-Murillo F., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus