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Bioorganic and Medicinal Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
QSAR and Combinatorial Science(1)
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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: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:googlescopusTOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds
ArticleAbstract: In this work, the TOMOCOMD-CARDD approach has been applied to estimate the anthelmintic activity. ToPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local quadratic indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Jorge E., Morales A., Olazabal E., Serrano H.S., Torrens F., Valle A., Yovani Marrero-PonceFuentes:googlescopus