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, R2 = 0.9841, s = 0.634, F = 931 (training set); n = 7, R2 = 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, R2 = 0.9872, s = 0.156, F = 5184 (training set) and n = 70, R2 = 0.9841, s = 0.179, F = 4195 (test set).
Original language | English |
---|---|
Pages (from-to) | 714-740 |
Number of pages | 27 |
Journal | European Journal of Medicinal Chemistry |
Volume | 43 |
Issue number | 4 |
DOIs | |
Publication status | Published - Apr 2008 |
Keywords
- Octanol/water partition coefficient
- QSPR
- SMILES
- Vitamins
ASJC Scopus subject areas
- Molecular Medicine
- Organic Chemistry
- Drug Discovery
- Pharmaceutical Science