Consistent Stereochemical search at GlaxoSmithKline

presentation · 6 years ago
by Richard Bolton (GlaxoSmithKline)
JChem Cartridge Instant JChem Compound Registration Plexus Connect

GlaxoSmithKline (GSK) has recently upgraded its ChemAxon small molecule registration system to allow end-users the ability to mark-up and register molecules with complex atom based stereo centres with no registrar intervention. These are stored using the V3000 mol format. These more fully described structures will now be pushed to the GSK Chemistry ODS and indexed using the latest JChem Cartridge. This in turn will allow upgrade of structure query web services and Instant JChem (IJC) projects to give accurate and consistent behaviour across IJC clients and other web-service powered structure search tools when running complex stereo-chemical queries. This presentation will discuss the current issues and how the move to using v3000 mol format resolves these problems. A timeline will be shared which shows when GSK will have moved to v3000 mol as its standard for full representation of small molecules; this solution will also align with the future requirements of European legislation on fully describing medicinal products.

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