Re: [Rdkit-discuss] LogP

[Greg L. <gre...@gm...>]

Dear Jean-Marc,

On Mon, May 17, 2010 at 11:09 PM, JEAN MARC NUZILLARD
<jm....@un...> 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