The 4-indolyl-2-guanidinothiazoles QSAR study of anti-ulcer activity using quantum descriptors

The QSAR modeling of the inhibitory capability of a series of 28 4-indolyl 2-guanidinothiazoles on enzyme H+K+-ATPase was done with empirical models based on the calculated quantum mechanical descriptors. We used Partial Least Squares (PLS), Principal Component Regression (PCR) and Back Propagation Neural network (BPN) to establish the empirical relations. The results showed high correlation between the predicted values of the biological activity of the compounds and the experimentally measured one in vitro. (C) 2002 Elsevier Science B.V. All rights reserved.