Download Database Web Service

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
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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
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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