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Bioorganic and Medicinal Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
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Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
ArticleAbstract: The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (Palabras claves:2-furylethylene, Alkyl-alcohol, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, octane isomers, Physicochemical property, QSPR model, QSPR study, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusVolumetric, electric, and magnetic properties of thioxanthen-9-one in aprotic solvents as revealed by high-precision densitometry, high-accuracy refractometry and magnetic susceptibility measurements and by DFT calculations
ArticleAbstract: High-precision densitometry measurements of solutions of thioxanten-9-one (TX) in 1,4-dioxane, DMSO,Palabras claves:Electronic polarizability, Intermolecular forces, Magnetic susceptibility, Partial molar expansibility, Partial molar volume, Scale particle theory, Thioxanten-9-oneAutores:Alvarado Y.J., Caldera-Luzardo J., De La Cruz C., Ferrer-Amado G., Michelena E., Pedro SilvaFuentes: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