Large‐Scale Evaluation of log P Predictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound

A large variety of log P calculation methods failed to produce sufficient accuracy in log P prediction for two in‐house datasets of more than 96000 compounds contrary to their significantly better performances on public datasets. The minimum Root Mean Squared Error (RMSE) of 1.02 and 0.65 were calculated for the Pfizer and Nycomed datasets, respectively, in the ‘out‐of‐box’ implementation. Importantly, the use of local corrections (LC)...