title: QSPR study on the estimation of solubility of drug-like organic compounds: a case of barbiturates.
abstract: The paper describes a method for the estimation of solubility (log S) of a series of 45 barbiturates employing 26 molecular descriptors. The molecular descriptors used being distance-based topological indices, information indices, valence connectivity index, shape indices, first-order Randic index. In addition, an indicator parameter was also used. The regression analysis has shown that an R(2) value of 0.885 was obtained in multi-parametric regression analysis. The results are discussed critically using a variety of statistical parameters. The predictive powers of the models were discussed by using the method of cross-validation. We observed that results obtained using SPSS and NCSS software are identical.
authors: Department of Pharmacy, Sultan Qaboos University Hospital, Al Khod, Muscat 123, Oman.
authors: Bruno
authors: B
authors: Louis
authors: Jyoti
authors: J
authors: Singh
authors: Basheerulla
authors: B
authors: Shaik
authors: Vijay K
authors: VK
authors: Agrawal
authors: Padmakar V
authors: PV
authors: Khadikar
mesh_terms: D000465:Algorithms; D001463:Barbiturates / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012995:Solubility
chemical_list: D001463:Barbiturates