Quantitative structure–activity relationship studies on HEPTs by supervised stochastic resonance

Quantitative structure–activity relationship studies (QSAR) on HEPTs were performed by using a new approach—supervised stochastic resonance (SSR) in this paper. Errors in physicochemical properties have great effects on variable selection and the predictive capability of QSAR models but errors-in-variables were seldom discussed in QSAR. In this paper, based on the theory of stochastic resonance (SR), SSR was proposed and employed to the problem. In SSR, errors and abundant variables were regarded as noise and the relevant descriptors as signals. In the nonlinear systems involved in the SR, the signal and the noise interact harmonically and the signal was consequently enhanced. Therefore, the correlation between the relevant variables and a specified activity of a series molecule was improved by SSR. It is demonstrated that the obtained QSAR models for HEPT analogues by SSR were comparable to those by published methods in their stability and predictivity. SSR is an efficient and promising approach to QSAR studies.