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Choquet integral-based fuzzy molecular characterizations: When global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)
ArticleAbstract: Background: Several topological (2D) and geometric (3D) molecular descriptors (MDs) are calculated fPalabras claves:Aggregation operators, Choquet Integral, Fuzzy measures, LOEIs, LOVIs, Molecular descriptors, QSAR, QuBiLS-MIDAS molecular descriptors, ToMoCoMD-CARDD softwareAutores:César R. García-Jacas, Cortés-Guzmán F., José Suárez-Lezcano, Lisset Cabrera-Leyva, Pupo-Meriño M., Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopusGOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding
ArticleAbstract: A different perspective to compute global weighted definitions of molecular descriptors from the conPalabras claves:3D molecular descriptors, Aggregation operators, data fusion, LOEIs, LOVIs, OWA aggregation operator, OWAWA aggregation operator, QuBiLS-MIDAS, WA aggregation operatorAutores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Lisset Cabrera-Leyva, Yovani Marrero-PonceFuentes:scopusEnhancing Acute Oral Toxicity Pbkp_redictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes
ArticleAbstract: Quantitative structure-activity relationships (QSAR) are introduced to pbkp_redict acute oral toxiciPalabras claves:Autores:César R. García-Jacas, Cortés-Guzmán F., García-González L.A., José Suárez-Lezcano, Martinez-Mayorga K., Martinez-Rios F.O., Pupo-Meriño M., Yovani Marrero-PonceFuentes:scopusPharmacophoric sites of anticancer metal complexes located using quantum topological atomic descriptors
ArticleAbstract: In this paper, we present a new set of topological atomic descriptors (TAD) to identify pharmacophorPalabras claves:Atomic descriptors, Cáncer, Cooper complex, QCT, QSAR, QTAIM, Quantum topologicalAutores:Almada-Monter R., César R. García-Jacas, Cortés-Guzmán F., Galindo-Murillo R., García-Ramos J.C., Ramírez-Palma L.G.Fuentes:scopusPbkp_redicting reactive sites with quantum chemical topology: Carbonyl additions in multicomponent reactions
ArticleAbstract: Quantum Chemical Topology (QCT) is a well established structural theoretical approach, but the develPalabras claves:Autores:Carpio-Martínez P., César R. García-Jacas, Cortés-Guzmán F., Ramírez-Palma D.I.Fuentes:scopus