Docking with water and post-docking analysis: New developments to the GOLD docking program

COMP 1

Jason C. Cole, Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB5 8QD, United Kingdom
The docking program, GOLD, has been further developed in collaboration with Astex Technology to allow users to dock ligands while accounting for the presence or abscence of mediating water molecules in binding.

Preliminary validation shows a good rate of prediction of correct water-mediated binding modes. In this talk, the methodology used will be presented along with results of further validation using a larger test set.

CCDC has also developed a tool to allow users to post-process docking results to calculate customizable protein-ligand interface descriptors. The tool utilises an XML driven command language for the intersection of primary properties to form compound properties. This work will be presented.

 

Docking and Scoring
9:00 AM-12:20 PM, Sunday, August 22, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004