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Bioorganic and Medicinal Chemistry(6)
Universidad de Oriente(3)
Bioorganic and Medicinal Chemistry Letters(1)
Current Drug Discovery Technologies(1)
Journal of Chemical Information and Modeling(1)
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Ciencias de la computación(7)
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Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: Theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local linear indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., 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:googlescopusBond, Bond-Type, and Total Linear Indices of the non-Stochastic and Stochastic Edge Adjacency Matrix. 1. Theory and QSPR Studies
OtherAbstract: Novel bond-level molecular descriptors based on linear maps similar to those defined in algebra theoPalabras claves:Autores:Yovani Marrero-PonceFuentes:googleAPLICACIÓN DE LOS ÍNDICES LINEALESA LA PREDICCIÓN DE LA ACTIVIDAD ANTIBACTERIANA Y PROPIEDADES FÍSICAS Y QUÍMICAS DE COMPUESTOS ORGÁNICOS.
OtherAbstract: En este articulo nosotros describimos laaplicación de un nuevo grupo de descriptores molecular: índiPalabras claves:Autores:Yovani Marrero-PonceFuentes:google3D-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 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 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 in-silico approach for QSAR studies of anabolic and androgenic activities in the 17β-hydroxy-5α-androstane steroid family
ArticleAbstract: Pbkp_redictive Quantitative Structure-Activity Relationship (QSAR) models of anabolic and androgenicPalabras 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 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:googlescopus