Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction.

WaterMap and MM-GB/SA scoring methods were applied to an extensive congeneric series of small-molecule SRC inhibitors with high-quality enzyme data and well characterized binding modes to compare the performance of these scoring methods in this data set and to provide insight into the relative strengths of each method. Only minor conformational changes in… CONTINUE READING