A shared Instant JChem database to improve the drug discovery workflow

Posted by
Mel Manalo
on 13 09 2020

Here we will show a typical workflow, issues and solutions put forth for a Medicinal Chemistry project in support of Programs to design small molecules for synthesis.  Typically, in a dynamic biopharmaceutical Research environment, a team of Chemists are assigned chemical entities to design and present why this would be a good candidate for synthesis.  The first problem we see in a manual workflow is that structure ideas presented for next steps can be daunting due to the number of structures that the team will need to assess on a weekly basis.  The meta data information to support a project, like biochemical potencies, chemical properties like clogP, pka, etc. that come with each structure needs to be presented in an efficient manner for the team to review the number of compounds proposed on a weekly basis. The team also needs a platform that is easily incorporated in their workflow to search for compounds that have already been submitted for consideration, for synthesis.  To that end, the Research Informatics team presented the use of ChemAxon’s Instant JChem for managing all newly designed molecules.  This resulted in a cohesive platform wherein all Myokardia ideas are then curated in a client-server system that is backed by an Oracle database for structure/data integrity, security, permissions, indexing and reporting.