MUG '05 -- 9 - 11 March, 2005

WOMBAT and Pharmacokinetics

Tudor Oprea
University of New Mexico School of Medicine


WOMBAT 2005.1 contains over 100,000 unique SMILES and over 240,000 biological activities. Links to Swissprot, PDF files etc., are discussed. A derivative database related to pharmacokinetics is the WB-PK database. WB-PK contains 643 drugs with multiple human ADME/Tox endpoints: > 600 oral bioavailability and half-life data, > 500 plasma protein binding and volume of distribution values, > 400 clearance, non-renal clearance and maximum recommended therapeutic dose values, etc. Compiling this data from the literature requires a curation effort for both chemical structure and ADME/Tox endpoints. The overlap between WOMBAT and WB-PK allows us to better understand unwanted side-effects.

Daylight Chemical Information Systems, Inc.