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Comparison 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:scopusBond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusA 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:googlescopusDunn's index for cluster tendency assessment of pharmacological data sets
ArticleAbstract: Cluster tendency assessment is an important stage in cluster analysis. In this sense, a group of proPalabras claves:Classification accuracy, CLÚSTER ANALYSIS, Cluster tendency, Clusters overlap, Dunn's index, Pharmacological data sets, VAT techniquesAutores:García-De La Vega J.M., Grau-Ábalo R.d.C., Rabassa-Gutiérrez M., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:googlescopusN-linear algebraic maps for chemical structure codification: A suitable generalization for atom-pair approaches?
ArticleAbstract: The present manuscript introduces, for the first time, a novel 3D-QSAR alignment free method (QuBiLSPalabras claves:3D Three-linear and four-linear indices, aggregation operator, Cramer's steroid, N-tuple simple stochastic and mutual probability matrices, N-tuple spatial-(Dis)similarity matrix, Principal Component Analysis, QSAR, QuBiLS-MIDAS N-tuples, Shannon entropy, ToMoCoMD-CARDD, Variability analysisAutores:César R. García-Jacas, Olivero-Verbel J., Rivera-Borroto O.M., Stephen Jones Barigye, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusNew antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors
ArticleAbstract: Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analPalabras claves:Bond-based TOMOCOMD-CARDD quadratic indices, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Ibarra-Velarde F., Kouznetsov V.V., Machado-Tugores Y., Meneses-Marcel A., Montero A., Montero Pereira D., Nogal-Ruiz J.J., Ochoa Puentes C., Rivera-Borroto O.M., Romero Bohórquez A.R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusOverview on the drug development process and molecular similarity-based virtual screening techniques
ReviewAbstract: Drug development is a very complex task but also very appreciated by the sensibility that generatesPalabras claves:Drug development process, Molecular similarity, Similarity searching, Virtual screening techniquesAutores:García-De La Vega J.M., Grau-Ábalo R.d.C., Hernández Díaz Y., Maykel Cruz-Monteagudo, Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:scopus