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Bond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusDiscovery of novel trichomonacidals using LDA-driven QSAR models and bond-based bilinear indices as molecular descriptors
ArticleAbstract: Few years ago, the World Health Organization estimated the number of adults with trichomoniasis at 1Palabras claves:Bond-based bilinear indices, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alho M.A.M., Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Huesca-Guillén A., Ibarra-Velarde F., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rivera N., Rivera-Barroto O.M., Torrens F., Vera-Montenegro Y., Vogel 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:googlescopus