Mostrando 10 resultados de: 41
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QSAR and Combinatorial Science(3)
Afinidad(2)
Journal of Computational Chemistry(2)
Journal of Computer-Aided Molecular Design(2)
Journal of Solution Chemistry(2)
Área temáticas
Farmacología y terapéutica(11)
Química física(10)
Química orgánica(8)
Química inorgánica(5)
Bioquímica(3)
Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
ArticleAbstract: Pbkp_redictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenicPalabras claves:Anabolic and androgenic activities, Genetic Algorithm, QSAR model, Quantum and physicochemical molecular descriptor, Testosterone and dihydrotestosterone steroid analoguesAutores:Alvarado Y.J., Alvarez-Ginarte Y.M., Caldera-Luzardo J., Crespo-Otero R., García-De La Vega J.M., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-PonceFuentes:googlescopusCodificación tridimensional basada en álgebra lineal y multi-lineal de la estructura química de moléculas orgánicas
OtherAbstract: En la presente investigación se proponen nuevos descriptores moleculares geométricos independientesPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleComparación de modelos novedosos de proximidad en Quimioinformática
OtherAbstract: El presente trabajo comprende la implementación computacional en el ambiente Java de 21 modelos de pPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleAtom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptoPalabras claves:2-furylethylene, Alkyl-alcohol, QSAR, QSPR, ToMoCoMD-CARDD, Total and local linear indicesAutores:Castro E.A., Garit J., Romero-Zaldivar V., 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:googlescopusAtom-based quadratic indices to pbkp_redict aquatic toxicity of benzene derivatives to Tetrahymena pyriformis
OtherAbstract: The non-stochastic and stochastic atom-based quadratic indices are applied to develop quantitative sPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleBond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
ArticleAbstract: The recently introduced non-stochastic and stochastic bond-based linear indices are been generalizedPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, Non-stochastic and stochastic bond-based 3D-chiral linear indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
ArticleAbstract: The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (Palabras claves:2-furylethylene, Alkyl-alcohol, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, octane isomers, Physicochemical property, QSPR model, QSPR study, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-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:googlescopusAPLICACIONES DE LAS INVARIANTES DE VÉRTICES LOCALES PARA CALCULAR DESCRIPTORES MOLECULARES.
OtherAbstract: Los descriptores moleculares (DMs) son útiles para el diseño molecular y permiten obtener modelos maPalabras claves:Autores:Yovani Marrero-PonceFuentes:google