MUG '04 -- 24 - 27 Feb, 2004

WOMBAT: Mining the chem/bio interface

Tudor Oprea
Sunset Molecular Discovery, LLC


WOMBAT (WOrld of Molecular BioAcTivity) is a database that collects structures and biological activities from medicinal chemistry literature. Its current version, 2004.1, contains over 63000 entries, covering over 500 targets and more than 100,000 biological activities. We used WOMBAT to automatically generate over 1000 QSARs (Quantitative Structure Activity Relationships) starting from chemical fingerprints (the MDL 324 keys) and from 2D-based molecular descriptors. Our experience in automated QSAR is described.

Presentation slides:

Daylight Chemical Information Systems, Inc.