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Analysis 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:scopusA comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
ArticleAbstract: Gastric cancer is the third leading cause of cancer-related mortality worldwide and despite advancesPalabras claves:Autores:Aminael Sánchez-Rodríguez, Borges F., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M., Pham-The H., Thu H.L.T., Yunierkis Perez-CastilloFuentes: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:scopusDry selection and wet evaluation for the rational discovery of new anthelmintics
ArticleAbstract: Helminths infections remain a major problem in medical and public health. In this report, atom-basedPalabras claves:Anthelmintic activity, Computational Screening, free and open source software, indazole, LDA-Based QSAR Model, lead generation, non-stochastic and stochastic atom-based bilinear indices, QuBiLs-MAS module, ToMoCoMD-CARDD softwareAutores:Arán V.J., Castañeda Y.G., Garit J., Ibarra-Velarde F., Montenegro Y.V., Pérez-Giménez F., Pham-The H., Thu H.L.T., Torrens F., Vergara F.M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:googlescopusQuantitative structure–activity relationship analysis and virtual screening studies for identifying HDAC2 inhibitors from known HDAC bioactive chemical libraries
ArticleAbstract: Histone deacetylases (HDAC) are emerging as promising targets in cancer, neuronal diseases and immunPalabras claves:chemoinformatics, Histone deacetylase inhibitor, Machine learning, quantitative structure–activity relationship, Virtual ScreeningAutores:Gerardo M. Casañola-Martin, Karel Diéguez-Santana, Ngoc N.T., Nguyen-Hai N., Pham-The H., Thu H.L.T., Vu-Duc L.Fuentes:googlescopusRetrained classification of tyrosinase inhibitors and "In Silico" potency estimation by using atom-type linear indices: A powerful tool for speed up the discovery of leads
Book PartAbstract: In this paper, the authors present an effort to increase the applicability domain (AD) by means of rPalabras claves:Autores:Abad C., García-Domenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopus