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Atom based linear index descriptors in QSAR-machine learning classifiers for the pbkp_rediction of ubiquitin-proteasome pathway activity
ArticleAbstract: Abstract: This report showed the use of the atom-based linear index together with different classicPalabras claves:Atom-based linear indices, Machine learning, QSAR, ToMoCoMD-CARDD software, Ubiquitin-proteasome pathway inhibitorsAutores:Garit J., Gerardo M. Casañola-Martin, Pham-The H., Thu H.L.T.Fuentes:scopusAtom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
ArticleAbstract: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDPalabras claves:Dicoumarin, LDA-Based QSAR Model, Ligand-based virtual screening, TOMOCOMD-CARDD descriptor, Tyrosinase-inhibitor compoundAutores:Gerardo M. Casañola-Martin, Pérez-Giménez F., Rescigno A., Tareq Hassan Khan M., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 2D Quadratic fingerprints in QSAR studies: Virtual and in vitro tyrosinase inhibitory activity elucidation
ArticleAbstract: In this report, we show the results of quantitative structure-activity relationship (QSAR) studies oPalabras claves:Bond-based quadratic indices, LDA-Based QSAR Model, lignan, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Khan S., Pérez-Jiménez F., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusBond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
ArticleAbstract: Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novelPalabras claves:2-furylethylene, Alkyl-alcohol, Antibacterial activity, edge-adjacency matrix, linear drisciminant analysis, multiple linear regression, nonstochastic and stochastic bond-based bilinear indices, octane isomers, Physicochemical properties, QSPR/QSAR model, stochastic edge-adjacency matrix, ToMoCoMD-CARDD softwareAutores:Díaz Y.E., García-Domenech R., Gerardo M. Casañola-Martin, Martínez E., Pérez-Giménez F., Rodríguez-Borges J.E., Yovani Marrero-PonceFuentes: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 different strategies for imbalanced ADME data problem: case study on Caco-2 permeability modeling
ArticleAbstract: In many absorption, distribution, metabolism, and excretion (ADME) modeling problems, imbalanced datPalabras claves:ADME modeling, Biopharmaceutics classification system, Caco-2 cell permeability, Cost-sensitive learning, Resampling technique, Support Vector MachineAutores:Bermejo M., Garrigues T., Gerardo M. Casañola-Martin, González-Álvarez I., Nguyen-Hai N., Pérez M.A.C., Pham-The H., Thu H.L.T.Fuentes:scopusIn silico assessment of ADME properties: Advances in Caco-2 cell monolayer permeability modeling
ReviewAbstract: One of the main goals of in silico Caco-2 cell permeability models is to identify those drug substanPalabras claves:Adme, Biopharmaceutics classification system (BCS), Caco-2 cell permeability, Human intestinal absorption, In vitro-in vivo correlation (IVIVC), QSAR/QSPRAutores:Garit J., Gerardo M. Casañola-Martin, Nam N.H., Pérez M.A.C., Pham-The H., Rasulev B., Thu H.L.T.Fuentes:scopusQuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
ArticleAbstract: The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic moPalabras claves:Atom-based quadratic indices, linear discriminant analysis, QSAR model, QuBiLs-MAS software, virtual screening, antifungal agentAutores:Acevedo-Barrios R., Echeverría-Díaz Y., García-Bernal M., Gerardo M. Casañola-Martin, Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopusRetrained classification of tyrosinase inhibitors and "In Silico" potency estimation by using atom-type linear indices: A powerful tool for speed up the discovery of leads
Book PartAbstract: In this paper, the authors present an effort to increase the applicability domain (AD) by means of rPalabras claves:Autores:Abad C., García-Domenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus