title: QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.
abstract: Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).
authors.affiliation: Uzbek Academy of Sciences, Institute of Geology and Geophysics, Khodzhibaev street 49, 100041 Tashkent, Uzbekistan. aatoropov@yahoo.com
authors.forename: A A
authors.initials: AA
authors.lastname: Toropov
authors.forename: A P
authors.initials: AP
authors.lastname: Toropova
authors.forename: I
authors.initials: I
authors.lastname: Raska
mesh_terms: D008958:Models, Molecular; D015233:Models, Statistical; D015394:Molecular Structure; D000442:Octanols / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014815:Vitamins / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D000442:Octanols; D014815:Vitamins; D014867:Water