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A 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 linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results
ArticleAbstract: A computational (virtual) screening test to identify potential trichomonacidals has been developed.Palabras claves:Atom-based quadratic indices, Cytotoxic properties, LDA-based model, ToMoCoMD-CARDD software, TrichomonacidalAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Yovani Marrero-PonceFuentes:googlescopusA novel approach for computer-aided" rational" drug design: theoretical and experimental assessment of a promising method for virtual screening and in silico design of new …
OtherAbstract: A novel approach for computer-aided "rational" drug design: theoretical and experimental assessmentPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleA novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds
ArticleAbstract: A non-stochastic quadratic fingerprints-based approach is introduced to classify and design, in a raPalabras claves:Antitrypanosomal compounds, Chagas' disease, LDA-based-QSAR-model, Non-stochastic quadratic indices, QSAR, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Rolón M.S., Vega M.C., 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:scopusA sequential procedure for rapid and accurate identification of putative trichomonacidal agents
ArticleAbstract: In the current report, a sequential step-wise methodology based on in silico, in vitro and in vivo ePalabras claves:in vitro, In vivo, QSAR, ToMoCoMD-CARDD, Trichomonas vaginalis, Virtual ScreeningAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Ibáñez-Escribano A., Meneses-Marcel A., Nogal-Ruiz J.J., Yovani Marrero-PonceFuentes:googlescopusComplex Networks Analyses of Antibiofilm Peptides: An Emerging Tool for Next-Generation Antimicrobials’ Discovery
ArticleAbstract: Microbial biofilms cause several environmental and industrial issues, even affecting human health. APalabras claves:antibiofilm peptide, centrality measure, chemical space, Complex network, motif discovery, StarPep toolboxAutores:Agüero-Chapin G., Antunes A., César H. Zambrano, Ernesto Contreras-Torres, Jose R. Mora, Martinez-Rios F.O., Noel Perez, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusComputational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. This report used bond-based 2D quadPalabras claves:Agave brittoniana Trel. spp. Brachypus, Anthelmintic Agent, Computational Screening, Fasciola hepática, LDA-Based QSAR Model, nonstochastic and stochastic bond-based quadratic indices, QuBiLS-MAS, ToMoCoMD-CARDD softwareAutores:Echevarría-Díaz Y., Guerra J.O., Macías F.A., Noel Perez, Nogueiras C.M., Olazabal E., Pérez-Giménez F., Serrano H.S., Simonet A.M., Yeniel González-Castañeda, Yovani Marrero-PonceFuentes:googlescopusComputational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega M.C., 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:googlescopus