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A 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:googlescopusNon-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds
ArticleAbstract: In order to explore the ability of non-stochastic quadratic indices to encode chemical information iPalabras claves:Antimalarial compounds, Lda, Non-stochastic quadratic index, QSAR, ToMoCoMD-CARDD softwareAutores:Arán V.J., García-Sánchez R.N., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Ochoa C., Torrens F., Yovani Marrero-PonceFuentes:googlescopus