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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 (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopus3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusA 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 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 computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices
ArticleAbstract: Computational approaches are developed to design or rationally select, from structural databases, nePalabras claves:Atom-Based Linear Index, Cytocidal activity, heterocycles, LDA-Based QSAR Model, Lead Antitrichomonal Compound, ToMoCoMD-CARDD software, Trichomonacidal Activity, Virtual ScreeningAutores:Arán V.J., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Pereira D.M., Torrens F., Yovani Marrero-PonceFuentes:googlescopusA 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 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:googlescopus