Migration of a central compound management system to state-of-the-art technology

presentation · 1 month ago
by Markus Weisser
JChem Engines JChem Choral Cartridge

In this talk we describe a recent project with a global pharma company to migrate an existing compound management system to a new system with state-of-the-art technology. The former system was based on BioVia Isentries client with a BioVia direct cartridge. Aim of the project was the migration to a modern web client and a Chemaxon cartridge technology. We used quattro/CM that is tightly coupled to MarvinJS and it can utilize all of the cartridge technologies. The compound management system is not only used for inhouse compounds but also integrate catalog data (ACD, Molport…) with millions of records. This is challenging for complex join queries together with substructure searches. After first development with JChem for Oracle cartridge we migrated to the new Choral cartridge because of better performance on trivial structure searches, that would lead to millions of hits. The integrated relevance ordering of the results together with fast response times are highly suited for hundreds of concurrent users and give convincing results."