QSPR Study on the Estimation of Solubility of Drug‐like Organic Compounds: A Case of Barbiturates
Bruno Louis, Jyoti Singh, Basheerulla Shaik, Vijay K. Agrawal, Padmakar V. Khadikar · Chemical Biology & Drug Design · 2009
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.