QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method

A method—RASMS (random sampling analysis on molecular surface)—was used to describe the chemical structures of 65 imidazo[4,5-b]pyridine derivatives as anticancer drugs. Here a quantitative structure activity relationship model was built by multiple linear regression (MLR). The estimation stability and prediction ability of the model were strictly analyzed by both internal and external validations. The correlation coefficients of established MLR model, leave-one-out cross-validation, and predicted values versus experimental ones of external samples were r ² = 0.782, Q _CV ²  = 0.737, and r ²(test) = 0.775, respectively. These values indicated that the built MLR model had both favorable estimation stability and good prediction capabilities. Furthermore, satisfactory results showed that RASMS could preferably express the information related to the biological activity of imidazo[4,5-b]pyridine derivatives.