Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

We first review the state-of-the-art in development of log P prediction approaches falling in two major categories: substructure-based and property-based methods. Then, we compare the predictive power of representative methods for one public (N = 266) and two in house datasets from Nycomed (N = 882) and Pfizer (N = 95809). A total of 30 and 18 methods were tested for public and industrial datasets, respectively. Accuracy of models declined with...