Mostrando 10 resultados de: 60
Filtros aplicados
Publisher
Bioorganic and Medicinal Chemistry(4)
Journal of Theoretical Biology(4)
Afinidad(3)
Scientific Reports(3)
European Journal of Medicinal Chemistry(2)
Área temáticas
Farmacología y terapéutica(18)
Química analítica(16)
Bioquímica(12)
Química física(12)
Ciencias de la computación(11)
Área de conocimiento
Relación cuantitativa estructura-actividad(16)
Descubrimiento de fármacos(10)
Aprendizaje automático(8)
Ciencias de la computación(5)
Farmacología(5)
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 Network Science and Similarity-Searching-Based Approach for Discovering Potential Tumor-Homing Peptides from Antimicrobials
ArticleAbstract: Peptide-based drugs are promising anticancer candidates due to their biocompatibility and low toxiciPalabras claves:Cáncer, centrality measure, chemical space network, Complex network, group fusion, in silico drug discovery, motif discovery, Similarity searching, starPep toolbox software, tumor-homing peptideAutores:Agüero-Chapin G., Aguilera-Mendoza L., Antunes A., Hortensia Rodriguez Cabrera, Martinez-Rios F.O., Maylin Romero, 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:scopusChemometric 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:googlescopusComparative study to predict toxic modes of action of phenols from molecular structures
ArticleAbstract: Quantitative structure-activity relationship models for the prediction of mode of toxic action (MOA)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:googlescopusComputational fishing of new DNA methyltransferase inhibitors from natural products
ArticleAbstract: DNA methyltransferase inhibitors (DNMTis) have become an alternative for cancer therapies. However,Palabras claves:ANTICANCER, CLÚSTER, docking, QSAR, screeningAutores:Maldonado-Rojas W., Olivero-Verbel J., 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: Prediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study to predict the relative affinities of thPalabras 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: 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:googlescopus