Dear Jean-Marc, On Mon, May 17, 2010 at 11:09 PM, JEAN MARC NUZILLARD <[email protected]> wrote: > > Reading the web, I have found references to ALogP, XLogP, SLogP, CLopg > descriptors. > Is MolLogP one of these? > Are there significant differences between them?
The implementation in the RDKit uses the method (and parameters) described in the paper: Wildman, S.A. & Crippen, G.M. Prediction of Physicochemical Parameters by Atomic Contributions. Journal of Chemical Information and Computer Sciences 39, 868-873 (1999). http://dx.doi.org/10.1021/ci990307l I believe this is referred to as either SlogP, AlogP, or ALOGP98. Note that there's a more recent paper that uses the same abbreviation: Hou, T.J. & Xu, X.J. ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas. Journal of Chemical Information and Computer Sciences 43, 1058-1067 (2003). http://dx.doi.org/10.1021/ci034007m There's a recent review and comparison of methods that's useful to at least have a collection of references and overview of the algorithms: Mannhold, R., Poda, G.I., Ostermann, C. & Tetko, I.V. Calculation of molecular lipophilicity: State-of-the-art and comparison of logP methods on more than 96,000 compounds. Journal of Pharmaceutical Sciences 98, 861-893 (2009). http://dx.doi.org/10.1002/jps.21494 -greg ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
