2020-09-23 ANI2x Roche, Janssen Meeting notes

Permanent database or ephemeral?

Josh

• XL: Thinking more about the just getting ANI results for single molecules.

  • JH: Recommend using the Snowflake instance for getting calculations back in a way that’s more like a script.

• Want to be able to have a single callable for torsiondrive evaluation.

  • A single torsion

Demonstration of QCSubmit for ANI2x calculations

Josh

• JH: Use QCSubmit factories to generate Dataset objects with reasonable parameters populated. Validation proceeds on generated datasets before submission to the target QCArchive instance

• Can add molecules to the dataset via molecule objects, .smi files, etc.

• XL: Looks straightforward to run, but what do the dependencies look like?

Aims in industry

Gary

• GT : want to do evaluation of the forcefield on internal molecules

  • can’t have OEToolkit expenses

  • want to be able to rerun scripts for coverage

  • interested in permanent instance for large molecule sweeps