Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable
Igor V. Tetko, Gennadiy I. Poda, Claude Ostermann, Raimund Mannhold · QSAR & Combinatorial Science · 2009
Abstract Prediction accuracy of in silico methods for physicochemical and ADMET properties of drugs is an actual matter of controversial discussions. With a particular concern on log P prediction methods, we discuss here, how understanding the limitations of methods, their applicability domains and their prediction accuracies, as well as the use of local models can help to establish accurate and meaningful in silico predictions.