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Database Web Service Programmable access to Accelrys online content Database Web Service – content in context Accelrys hosted content and web service In-house applications or services Sourcing Bioactivity Database Web Service (WSDL) W W W XML SOAP HTTPS Properties • • • • Programmable access to Accelrys databases Delivered via the internet Uses secure protocols Enables in-house IT developers to deploy content as needed Benefits of Database Web Service Always provides most current content available No databases to install or maintain in-house Real-time, platform independent content access Uses standard XML based Web Service Descriptor Language (WSDL) • Enables integration of Accelrys content into existing workflow applications and databases • • • • Access to Accelrys databases Sourcing & Properties • Available Chemicals Directory • Screening Compounds Directory • Chemseek Bioactivity • MDDR (Thomson) • Comprehensive Medicinal Chemistry (Elsevier) • Accelrys Toxicity Powerful Query Options StructureQuery: • Input chemical structures: molfiles, chimestrings, SMILES strings • Carry out: exact match, substructure, similarity, or flex-match searches Global ID Query: • Input global identifiers: chemical names, MDL Numbers, third-party Registry • Numbers, InChIstrings or keys, or AccelrysNEMA keys • Retrieve: structures and/or related data MultiStructureQuery: • Use multiple chemical structures: chimestrings, molfiles, or SMILES strings • For example: SSS[molstructure1] OR SIM[molstructure2]>85 AND • SSS[molstructure3] . . . • Dozens of other specific query methods supplied Proven value – case study Major global pharmaceutical company today has – 6,000 worldwide users – Accessing Available Chemicals Directory – From over 20 internally built applications – Via a single service built by one developer – To communicate directly with Accelrys Database Web Service Applications of the Database Web Service Examples: Symyx Notebook by Accelrys: • Draw a molecule and immediately retrieve physical/chemical properties • Enter a CASRN, BRN or chemical name and immediately retrieve chemical structure • Draw a chemical reaction and immediately see commercial availability of reactants DiscoveryGate: • Use web services as information tier for fully browser-based access to ACD and SCD Internal Corporate Applications: • Same capabilities as above • Integrate commercial scientific content with internal proprietary data and applications