title: A web-based platform for virtual screening.
abstract: 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 high throughput screenings (HTS) chemical suppliers, ATLAS, containing over 3.1 million unique compounds with their associated physiochemical properties (ClogP, MW, etc.). The database can be screened using a web-based interface to produce compound subsets for virtual screening or virtual library (VL) enumeration. In order to carry out the latter task within ORACLE a reaction data cartridge has been developed. Virtual libraries can be enumerated rapidly using the web-based interface to the cartridge. The compound subsets can be seamlessly submitted for virtual screening experiments, and the results can be viewed via another web-based interface allowing ad hoc querying of the virtual screening data stored in ORACLE.
authors.affiliation: Astex Technology Ltd., 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, UK. p.watson@astex-technology.com
authors.forename: Paul
authors.initials: P
authors.lastname: Watson
authors.forename: Marcel
authors.initials: M
authors.lastname: Verdonk
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Hartshorn
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D020407:Internet; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins