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International Journal of Molecular Sciences(2)
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scopus(10)
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
ArticleAbstract: We pbkp_redict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compouPalabras claves:Correlation and logic software, Estimation program interface suite software, Pharmaceutical data exploration laboratory software, quantitative structure-property relationships, Replacement method, Soil sorption coefficientAutores:Aranda J.F., Castro E.A., Martinez J.C.G., 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:scopusImproved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants
ArticleAbstract: Entropy is calculated for a representative set of acyclic and aromatic compounds within the realm ofPalabras claves:Acyclic and aromatic hydrocarbon molecules, entropy, Flexible Molecular Descriptors, Optimized correlation weights of linear graph invariants, QSAR/QSPR TheoryAutores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusImproved atom equivalents method for conveting density functional theory energies calculated on molecular mechanics structures to heats of formation
ArticleAbstract: We present an improved atom equivalents method for converting Density Functional Theory energies calPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusQSPR analysis of fluorophilicity for organic compounds
ArticleAbstract: We constructed a QSPR model from 116 organic compounds for the pbkp_rediction of fluorophilicity. ThPalabras claves:Fluorophilicity, Molecular descriptors, QSPR Theory, Replacement methodAutores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Sanservino M.A.Fuentes:scopusQSPR calculation of aromaticity in some five-membered heteroaromatic compounds
ArticleAbstract: Aromatic stabilization energies (ASE) for a set of 29 five-membered heteroaromatic compounds are calPalabras claves:Aromaticity, Five-membered heteroaromatics, Oxocarbons, QSPR TheoryAutores:Castro E.A., Pablo R. DuchowiczFuentes:scopusQSPR study of the acidity of carbon acids in aqueous solutions
ArticleAbstract: The molecular set of this study comprises 32 carbon acids with their corresponding pKa values in watPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusPbkp_rediction of critical temperatures and critical pressures of some industrially relevant organic substances from rather simple topological descriptors
ArticleAbstract: The simplest topological molecular parameters were applied to pbkp_redict critical temperatures andPalabras claves:Autores:Castro E.A., Pablo R. DuchowiczFuentes:scopusStructure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants
ArticleAbstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with CorrelaPalabras claves:50% Population Growth Inhibition, Correlation Weights of Local Graph Invariants, Labeled Hydrogen-Filled Graphs, Quantitative structure-activity relationships (QSAR)Autores:Castro E.A., Pablo R. Duchowicz, Toropov A.A.Fuentes:scopusThe orthogonal descriptors in the QSAR-QSPR theory
ReviewAbstract: This review analyzes different aspects related to the orthogonalization of the molecular descriptorsPalabras claves:Multivariate Regression, Orthogonal Descriptors, Orthogonalization Methods, QSAR/QSPR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopus