Autotaxin(ATX) has been shown to play important roles in normal physiology, as well as indiseases such as cardiovascular disease, cancer, and chronic pain.  Due to these roles, the identification andcharacterization of ATX inhibitors is becoming recognized as an important therapeuticgoal.  To help focus our experimentalscreening program we have compiled a database of published and internallycharacterized ATX inhibitors and inactive structural analogs.  This effort was recently expanded to includedata from a 10,000 compound diversity screen. Our database has been used to develop ligand-based pharmacophores, aswell as quantitative structure-activity relationship (QSAR) models for ATXinhibition.  In order to validate andapply these models we have generated conformational libraries from commercialsources (>1 million compounds to date) that allows identification andprioritization of commercial leads.  Thisapproach allows us to focus experimental screening efforts on the mostpromising subset of inhibitor candidates.

Design
and application of computational tools for the rational design and discovery of
Autotaxin inhibitors

241st National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Design and application of computational tools for the rational design and discovery of Autotaxin inhibitors