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Article(3)
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Bioorganic and Medicinal Chemistry(1)
Bioorganic and Medicinal Chemistry Letters(1)
European Journal of Medicinal Chemistry(1)
New ligand-based approach for the discovery of antitrypanosomal compounds
ArticleAbstract: The antitrypanosomal activity of 10 already synthesized compounds was in silico pbkp_redicted as welPalabras claves:Antitypanosomal compound, LDA-model, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Meneses-Marcel A., Montero-Torres A., Nogal-Ruiz J.J., Rolón M.S., Torrens F., Vega M.C., 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:googlescopusPbkp_redicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
ArticleAbstract: Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developiPalabras claves:Atom-based bilinear index, Computational Screening, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alvarado Y.J., Arán V.J., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Ibarra-Velarde F., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopus