Yvonne C. Martin, Mark-Eugene Duban and Mark G. Bures

Comparison of Commercially Available Programs for Calculating Octanol-Water LogP.

Computer Assisted Molecular Design Project, D-47E AP10/2; 100 Abbott Park Rd.; Abbott Park IL 60064; USA. E-mail: yvonne.c.martin@abbott.com

We consider the hydrophobicity of the compounds as we design combinatorial libraries or select compounds for purchase. Hence, we need a program that will rapidly calculate the logP of any organic compound. The classic program for this purpose, CLOGP, cannot handle ~30% of the compounds in the Abbott repository. Hence, we started a search for a more general program with acceptable accuracy. This poster describes how well more than a dozen programs predict the logP values for >10,000 compounds in the Pomona and Syracuse lists of reliable values. The open questions are: How fair a comparison is this since many of these very compounds were used to parameterize the various programs? Is there a better or even another way to evaluate the programs? Do you expect that atom- or fragment-based methods can be parameterized for "all" of organic chemistry from the available measurements, or will some 3D method be preferable ultimately?

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