title: Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility.
abstract: A model developed to predict aqueous solubility at different temperatures has been proposed based on quantitative structure-property relationships (QSPR) methodology. The prediction consists of two steps. The first one predicts the value of k parameter in the linear equation lgSw=kT+c, where Sw is the value of solubility and T is the value of temperature. The second step uses Random Forest technique to create high-efficiency QSPR model. The performance of the model is assessed using cross-validation and external test set prediction. Predictive capacity of developed model is compared with COSMO-RS approximation, which has quantum chemical and thermodynamic foundations. The comparison shows slightly better prediction ability for the QSPR model presented in this publication. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa, 65080, Ukraine.|Laboratoire de Chemoinformatique, (UMR 7140 CNRS/UniStra) Université de Strasbourg, 1, rue B. Pascal, Strasbourg, 67000, France.
authors.forename: Kyrylo
authors.initials: K
authors.lastname: Klimenko
authors.affiliation: Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa, 65080, Ukraine.
authors.forename: Victor
authors.initials: V
authors.lastname: Kuz'min
authors.affiliation: Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa, 65080, Ukraine.
authors.forename: Liudmila
authors.initials: L
authors.lastname: Ognichenko
authors.affiliation: HX5 LLC, Vichsburg, Mississippi, 39180.
authors.forename: Leonid
authors.initials: L
authors.lastname: Gorb
authors.affiliation: US Army Engineer Research and Development Center, Vicksburg, Mississippi, 39180.
authors.forename: Manoj
authors.initials: M
authors.lastname: Shukla
authors.affiliation: US Army Engineer Research and Development Center, Vicksburg, Mississippi, 39180.
authors.forename: Natalia
authors.initials: N
authors.lastname: Vinas
authors.affiliation: US Army Engineer Research and Development Center, Vicksburg, Mississippi, 39180.
authors.forename: Edward
authors.initials: E
authors.lastname: Perkins
authors.affiliation: Institute of Molecular and Translational Medicine, Palacky University Olomouc, Hnevotínská 1333/5, Olomouc, 779 00, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Polishchuk
authors.affiliation: Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute National Academy of Sciences of Ukraine, Lustdorfskaya Doroga 86, Odessa, 65080, Ukraine.
authors.forename: Anatoly
authors.initials: A
authors.lastname: Artemenko
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Jackson State University, Jackson, Mississippi, 39217.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
keywords: QSPR; aqueous solubility; feature net; temperature-dependent