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3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopus3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’and their application to central chirality codification: classification of ACE inhibitors and …
OtherAbstract: Quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ have been generalized to coPalabras claves:Autores:Yovani Marrero-PonceFuentes:google3D-MEDNEs: An Alternative “In Silico” Technique for Chemical Research in Toxicology. 1. Prediction of Chemically Induced Agranulocytosis.
OtherAbstract: A novel approach to molecular negentropy from the point of view of Markov models is introduced. StocPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleA new topological descriptors based model for predicting intestinal epithelial transport of drugs in caco-2 cell culture
ArticleAbstract: Purpose: Quantitative Structure-Permeability Relationships (QSPerR) of the intestinal permeability aPalabras claves:Autores:González‐díaz H., Pérez M.A.C., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA new type of quinoxalinone derivatives affects viability, invasion, and intracellular growth of Toxoplasma gondii tachyzoites in vitro
ArticleAbstract: Quinoxalinone derivatives, identified as VAM2 compounds (7-nitroquinoxalin-2-ones), were evaluated aPalabras claves:Apicomplexan, In silico drug design, Pellicle, Quinoxalinone derivatives, ToMoCoMD-CARDD, Toxoplasma gondiiAutores:Arán V.J., Castro Elizalde K.N., Gómez de León C.T., González Pozos S., Martins Alho M.A., Mondragón Castelán M., Mondragón R., Ramírez Flores C.J., Ricardo M.G., Rivera N., 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 approach to predict aquatic toxicity from molecular structure
ArticleAbstract: The main aim of the study was to develop quantitative structure-activity relationship (QSAR) modelsPalabras claves:Atom-based non-stochastic and stochastic linear index, multiple linear regression, Program TOMOCOMD-CARDD, QSAR, Tetrahymena pyriformisAutores:Escobar J., Garit J., Rotondo R., Torrens F., 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 review of QSAR studies to discover new drug-like compounds actives against Leishmaniasis and Trypanosomiasis
ReviewAbstract: The neglected tropical diseases (NTDs) affect more than one billion people (one-sixth of the world'sPalabras claves:LEISHMANIA, neglected tropical diseases, QSAR, Trypanosoma brucei, TRYPANOSOMA CRUZI, TrypanosomatidAutores:Abad C., Garit J., Rodríguez-Borges J.E., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA 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:googlescopus