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Article(5)
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International Journal of Quantum Chemistry(1)
Journal of Computational Chemistry(1)
Journal of Computer-Aided Molecular Design(1)
Journal of Mathematical Chemistry(1)
QSAR and Combinatorial Science(1)
Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
ArticleAbstract: The recently introduced non-stochastic and stochastic bond-based linear indices are been generalizedPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, Non-stochastic and stochastic bond-based 3D-chiral linear indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-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:googlescopusBond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
ArticleAbstract: Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novelPalabras claves:2-furylethylene, Alkyl-alcohol, Antibacterial activity, edge-adjacency matrix, linear drisciminant analysis, multiple linear regression, nonstochastic and stochastic bond-based bilinear indices, octane isomers, Physicochemical properties, QSPR/QSAR model, stochastic edge-adjacency matrix, ToMoCoMD-CARDD softwareAutores:Díaz Y.E., García-Domenech R., Gerardo M. Casañola-Martin, Martínez E., Pérez-Giménez F., Rodríguez-Borges J.E., Yovani Marrero-PonceFuentes:scopusApplications of bond-based 3D-chiral quadratic indices in QSAR studies related to central chirality codification
ArticleAbstract: The concept of bond-based quadratic indices is generalized to codify chemical structure informationPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, bioinformatics, Environmental chemistry, Nonstochastic and stochastic bond-based 3D-chiral quadratic indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Rodríguez-Borges J.E., Torrens F., Yovani Marrero-PonceFuentes:googlescopusNovel 2D TOMOCOMD-CARDD molecular descriptors: Atom-based stochastic and non-stochastic bilinear indices and their QSPR applications
ArticleAbstract: Novel atom-based molecular descriptors (MDs) based on a bilinear map similar to use defined in lineaPalabras claves:Genetic Algorithm, non-stochastic and stochastic atom-based bilinear indices, octane isomers, Physicochemical properties, QSPR model, ToMoCoMD-CARDD softwareAutores:García-Domenech R., Ortega-Broche S.E., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopus