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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:googlescopusAntiprotozoan lead discovery by aligning dry and wet screening: Pbkp_rediction, synthesis, and biological assay of novel quinoxalinones
ArticleAbstract: Protozoan parasites have been one of the most significant public health problems for centuries and sPalabras claves:Antimalarial, Antiprotozoan database, Antitoxoplasma, antitrichomonas, Antitrypanosomal, classification model, Cytotoxicity, In silico study, In vitro assay, Leishmanicide, Machine learning-based QSAR, Non-stochastic and stochastic linear indices, ToMoCoMD-CARDD softwareAutores:Arán V.J., Cabrera-Serra M.G., Chicharro R., García-Domenech R., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Ibarra-Velarde F., López-Arencibia A., Lorenzo-Morales J., Machado-Tugores Y., Martín-Navarro C., Martínez-Fernández A.R., Martins Alho M.A., Meneses-Marcel A., Mondragón M., Mondragón R., Montero-Torres A., Nogal-Ruiz J.J., Pérez-Giménez F., Piñero J.E., Rivera N., Rolón M.S., Stephen Jones Barigye, Tytgat J., Vega M.C., Yovani Marrero-PonceFuentes:scopusPbkp_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