Automation and deployment of virtual screening to the discovery organization

CINF 85

Robert D Brown, Andrei Caracoti, and Rahim Lila. SciTegic, Inc, 9665 Chesapeak Dr. #401, San Diego, CA 92123
For virtual screening to have a tangible impact on the Discovery process, an informatics infrastructure must be developed to underpin the scientific algorithms. This allows the virtual screening methodologies to be transformed from manual processes restricted to a computational chemistry lab into automated processes deployed them to the wider discovery organization. Data pipelining provides a paradigm that allows for the automation of the virtual screening process and allows web deployment of virtual screens to the chemists and biologists that need to apply the results. We will describe this approach and its advantages with reference to the integration of GOLD molecular docking from the Cambridge Crystallographic Data Centre and FlexX from Tripos Inc into an automated data pipelining process and we will show the deployment of that process through a Web based tool.