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Application of the fuzzy logic theory to QSPR-QSAR studies
Book PartAbstract: The Fuzzy Logic Theory has been considered a brilliant and potent revolutionary computer technologyPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusAlternative algorithm for the search of an optimal set of descriptors in QSAR-QSPR studies
ArticleAbstract: We propose an algorithm for the search of an optimal set of descriptors from a pool of such regressiPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusNew molecular descriptors based upon the Euler equations for chemical graphs
ArticleAbstract: The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. ThPalabras claves:Euler equations, Polycyclic aromatic hydrocarbons, QSPR Theory, Schlaefli indexesAutores:Bucknum M.J., Castro E.A., Pablo R. DuchowiczFuentes:scopusNucleic acid quadratic indices of the "macromolecular graph's nucleotides adjacency matrix". Modeling of footprints after the interaction of paromomycin with the HIV-1 Ψ-RNA packaging region
ArticleAbstract: This report describes a new set of macromolecular descriptors of relevance to nucleic acid QSAR/QSPRPalabras claves:Footprinting, Nucleic Acid Quadratic Index, paromomycin, QSPR/QSAR, RNA HIV-1, TOMOCOMD-CANAR approachAutores:Castro E.A., De Armas R.R., González‐díaz H., Nodarse D., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:googlescopusQSPR modeling of normal boiling point of aldehydes, ketones, and esters by means of nearest neighboring codes correlation weighting
ArticleAbstract: A particular sort of variable descriptor is employed to correlate structure and normal boiling pointPalabras claves:Autores:Castro E.A., Pablo R. Duchowicz, Toporov A.A.Fuentes:scopusQSPR modeling of the enthalpy of formation based on Partial Order Ranking
ArticleAbstract: A new pbkp_redictive method based on Partial Order Ranking is introduced in the realm of the QSPR-QSPalabras claves:Enthalpy of formation from elements, Flexible descriptor, Least Squares method, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusQSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
ArticleAbstract: Optimization of correlation weights of local graph invariants is an approach to model molecular propPalabras claves:optimization of correlation weights of local graph invariants, QSPR, water solubility of alcoholsAutores:Castro E.A., Nabiev O.M., Nesterov I.V., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusThe Monte Carlo method based on eclectic data as an efficient tool for pbkp_redictions of endpoints for nanomaterials-two examples of application
ArticleAbstract: The theoretical pbkp_redictions of endpoints related to nanomaterials are attractive and more efficiPalabras claves:CORAL software, Optimal descriptor, Quasi-QSPR/QSARAutores:Castro E.A., Kudyshkin V.O., Leszczynska D., Leszczynski J., Nesmerak K., Pablo R. Duchowicz, Raska I., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopus