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Comparative study to pbkp_redict toxic modes of action of phenols from molecular structures
ArticleAbstract: Quantitative structure-activity relationship models for the pbkp_rediction of mode of toxic action (Palabras claves:Atom-based quadratic indices, Machine learning technique, mode of toxic action, phenol derivative, quantitative structure-toxicity relationshipAutores:Brito-Sánchez Y., Garit J., González-Madariaga Y., Rodríguez-Borges J.E., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: A promising approach for modeling of antibacterial activity
ArticleAbstract: The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the clasPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Nonstochastic and stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Castro E.A., Martinez Y., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based 3D-chiral quadratic indices. Part 2: Pbkp_rediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study to pbkp_redict the relative affinities oPalabras claves:3D-QSAR, Binding affinity of steroid, Non-stochastic and stochastic 3D-chiral quadratic indices, TOMOCOMD-CARDD methodAutores:Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based 3D-chiral quadratic indices. Part 3: Pbkp_rediction of the binding affinity of the stereoisomers offenoterol to the β <inf>2</inf> adrenergic receptor
ArticleAbstract: The non-stochastic and stochastic atom-based three dimensional (3D)-chiral quadratic indices are appPalabras claves:3D-QSAR, Binding affinity, Fenoterol stereoisomer, Non-stochastic and stochastic atom-based 3D-chiral quadratic indices, β -adrenoceptor 2Autores:Abad C., García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-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:scopusAnalysis of proteasome inhibition pbkp_rediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the pbkp_rediction of proteasomePalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusDragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
ArticleAbstract: QSAR (quantitative structure-activity relationship) studies of tyrosinase inhibitors employing DragoPalabras claves:Bipiperidine series, dragon descriptor, LDA-Based QSAR Model, Tyrosinase inhibitor, Virtual ScreeningAutores:Ather A., Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:scopusNew tyrosinase inhibitors selected by atomic linear indices-based classification models
ArticleAbstract: In the present report, the use of the atom-based linear indices for finding functions that discriminPalabras claves:Autores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusNon-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: A novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents
ArticleAbstract: A novel approach (TOMOCOMD-CARDD) to computer-aided "rational" drug design is illustrated. This apprPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Non-stochastic and stochastic linear index, ToMoCoMD-CARDD softwareAutores:Abalo R.G., Castro E.A., García-Bernal M., Marrero R.M., Martinez Y., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopusNon-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds
ArticleAbstract: In order to explore the ability of non-stochastic quadratic indices to encode chemical information iPalabras claves:Antimalarial compounds, Lda, Non-stochastic quadratic index, QSAR, ToMoCoMD-CARDD softwareAutores:Arán V.J., García-Sánchez R.N., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Torrens F., Yovani Marrero-PonceFuentes:googlescopus