Mostrando 10 resultados de: 41
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QSAR and Combinatorial Science(3)
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Journal of Computational Chemistry(2)
Journal of Computer-Aided Molecular Design(2)
Journal of Solution Chemistry(2)
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Farmacología y terapéutica(11)
Química física(10)
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A Hooke's law-based approach to protein folding rate
ArticleAbstract: Kinetics is a key aspect of the renowned protein folding problem. Here, we propose a comprehensive aPalabras claves:Elastic folding constant, Folding degree, Folding kinetics, PROTDCALAutores:García Y., Prieto P.J., Ruiz-Blanco Y.B., Salgado J., Sotomayor-Torres C.M., Yovani Marrero-PonceFuentes:googlescopusA novel in-silico approach for QSAR studies of anabolic and androgenic activities in the 17β-hydroxy-5α-androstane steroid family
ArticleAbstract: Predictive Quantitative Structure-Activity Relationship (QSAR) models of anabolic and androgenic actPalabras claves:Genetic Algorithms, Levator ani muscle, Quantitative Structure-Activity Relationship, Seminal vesicle, Ventral prostateAutores:Alonso-Becerra E., Alvarez-Ginarte Y.M., Crespo-Otero R., Montero-Cabrera L.A., Pardillo-Fontdevila E., Ruíz-García J.A., Santana R., Yovani Marrero-PonceFuentes:googlescopusA rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors
ArticleAbstract: The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic trPalabras claves:Drug-likeness filtering, Molecular docking, QSAR modeling, Similarity searching, Tyrosinase inhibitor, Virtual ScreeningAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusAPLICACIONES 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:googleChemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
ArticleAbstract: Predictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenic actPalabras 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: Prediction 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 predict 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:google