Quantitative structure-activity relationship of compounds binding to estrogen receptor β based on heuristic method

Estrogen compounds may pose a serious threat to the health of humans and wildlife. The estrogen receptor (ER) exists as two subtypes, ERα and ERβ. Compounds might have different relative affinities and binding modes for ERα and ERβ. In this study, the heuristic method was performed on 31 compounds binding to ERβ to select 5 variances most related to the activity (LogRBA) from 1524 variances, which were then employed to develop the best model with the significant correlation and the best predictive power (r2 = 0.829, qLOO2 = 0.742, rpred2 = 0.772, qext2 = 0.724, RMSEE = 0.395) using multiple linear regression (MLR). The model derived identified critical structural features related to the activity of binding to ERβ. The applicability domain (AD) of the model was assessed by Williams plot.