Virtual Compound Registration

When multiple systems and departments talk to each other, they need to reference molecules somehow to understand each other. It’s easier to communicate with IDs rather than send pictures or structures. Molevent provides a registry of all the virtual molecules you’ve drawn in your organization along with their IDs.

Use cases:

  • Communication with external partners like CROs, CDMOs, ordering systems. This way you can share the same ID between multiple companies.

  • Communication within or outside the team, especially on early stages when compounds haven’t been synthesized and there are no batch IDs

  • Storing synonyms and looking up standardized IDs and structures by those synonyms

  • Looking up variations of molecules: salt forms, stereoisomers, etc

ID generation algorithm

Molevent comes with the default algorithm based on InChiKeys, but it’s possible for your computational team to supply your own algorithms that fits your purpose better. However, there are 2 parts to the Structure ID (parent-form) that are expected:

  • Parent - the main part of the structure, corresponds to the main layer in InChI

  • Form - any modification to the parent that exists goes here, including different protonation states, stereochemistry, salt forms, etc.

There are plans to make these layers configurable so that your algorithm could be more flexible. Ultimately, this allows querying molecules by their layers. This way if you’re looking for some compound, Molevent can figure out its Parent and search across all its forms.

Standardized Structure vs Event Structure

It’s possible to draw the same compound differently, so Molevent keeps 2 types of structures:

  • The Standardized Structure is the one that doesn’t depend on how it was drawn by the person in any particular software

  • And each event (molecule being drawn, synthesized, purified, etc) reference the exact structure that was used in that particular software by that particular person

Each event references the Standardized Structure, which allows to search & filter, but it also contains whatever the scientists actually drew.