QSAR studies have been performed on twenty-one molecules of 1,3,4-oxadiazoline-2-thiones. The compounds used are among the most thymidine phosphorylase (TP) inhibitors. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and TP inhibition of the 1,3,4-oxadiazoline-2-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: logP, HE, Pol, MR, MV, and MW, qO1, SAG, for the TP inhibitory activity. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.
Financed by the National Centre for Research and Development under grant No. SP/I/1/77065/10 by the strategic scientific research and experimental development program:
SYNAT - “Interdisciplinary System for Interactive Scientific and Scientific-Technical Information”.