Paul Watson, Mike Hartshorn
A fully integrated, web-based, virtual screening platform has been developed to allow rapid virtual screening of large numbers of compounds. ORACLE is used to store information at all stages of the process. The system includes a large database of historical compounds from HTS (high throughput screening) chemical suppliers, ATLAS, containing over 2.2 million unique compounds with their associated physiochemical properties (ClogP, MW etc.). The database can be screened using a web-based interface, incorporating DayCart, to produce compound subsets for virtual screening or virtual library enumeration. In order to carry out the latter task within ORACLE a reaction data cartridge has been developed, based on the Daylight Reaction Toolkit. Virtual libraries can be enumerated rapidly using the web-based interface to the cartridge.