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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:scopusAtom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
ArticleAbstract: Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TPalabras claves:Atom-based quadratic indices, Diterpenoid alkaloid, LDA-Based QSAR Model, Ligand-based virtual screening, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusAtom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecuPalabras claves:Autores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Torrens F., 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: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 2D TOMOCOMD-CARDD approach for drug discovery: Aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors
ArticleAbstract: In this paper, we present a new set of bond-level TOMOCOMD-CARDD molecular descriptors (MDs), the boPalabras claves:Biosilico identification, experimental results, LDA-Based QSAR Model, Non-stochasticand stochastic bond-based bilinear indices, TetraKetones, ToMoCoMD-CARDD software, Tyrosinaseinhibitor, Virtual ScreeningAutores:Ather A., GarcíDomenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
ArticleAbstract: Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this reportPalabras claves:Bond-based bilinear indices, In vitro cytotoxicity, LDA-assisted QSAR model, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega M.C., 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:scopus