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Article(5)
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Bioorganic and Medicinal Chemistry(2)
Bioorganic and Medicinal Chemistry Letters(1)
Current Drug Discovery Technologies(1)
Journal of Chemical Information and Modeling(1)
A 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 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:googlescopusNon-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': Application to 'in silico' studies for the rational discovery of new antimalarial compounds
ArticleAbstract: Malaria is one of the most deadly diseases, affecting million of people especially in developing couPalabras claves:Antimalarial compounds, Lda, Non-stochastic and stochastic linear indices, QSAR, ToMoCoMD-CARDD softwareAutores:García-Sánchez R.N., Mayón Peréz M., Montero-Torres A., Romero-Zaldivar C., Veitía Iyarreta M., Yovani Marrero-PonceFuentes:googlescopusLigand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps
ArticleAbstract: A simple linear discriminant-based quantitative structure-activity relationship (QSAR) models were dPalabras claves:Autores:Ávila P.E., Brandt C.A., Kirchgatter K., Machado Y., Montero-Torres A., Romero-Zaldivar C., Veitía Iyarreta M., Yovani Marrero-PonceFuentes:googlescopus