Mostrando 5 resultados de: 5
Publisher
Annals of the New York Academy of Sciences(1)
Bioorganic and Medicinal Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
Journal of Molecular Structure: THEOCHEM(1)
QSAR and Combinatorial Science(1)
Área temáticas
Farmacología y terapéutica(3)
Ciencias de la computación(2)
Química y ciencias afines(2)
Ganadería(1)
Química analítica(1)
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:googlescopusIn silico fasciolicide activity of three experimental compounds in sheep
Conference ObjectAbstract: The aim of the present study was to evaluate the fasciolicide activity of three experimental drugs,Palabras claves:3,5,5, trimethyloxazolidine 2,4-dione, Fasciolicide efficacy, Guanabenz, Liver flukes, ThiacetazoneAutores:Alcalá-Canto Y., Cantó-Alarcón G., Huesca-Guillén A., Ibarra-Velarde F., Vera-Montenegro Y., Yovani Marrero-PonceFuentes:googlescopusQuadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their stochastic forms: A novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:Paramphistomicide compound, QSAR, Quadratic Indices, Stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Huesca-Guillén A., Ibarra-Velarde F., 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