2021-01-19 Wagner/Dotson Industry benchmarking Meeting notes

Material to show

• Geometry Optimization Benchmarking for Industry Partners

• Conda-forge migration/namespace change

• DD has met with all pharma partners previously – They should be aware of this effort already.

• Update – We’ve been working on infrastructure. Meeting on friday 4 PM CET/10 AM Eastern/ 7 AM Pacific

• Nothing is required of you right now, but you can start preparing your public+private molecule sets.

Predicted questions

• Can I join?

  • Yes. On Fri, Dotson will say “Will need to have your molecules (both public AND private) selected by feb 1. Will be doing QCF deployment next week – Follow the deployment doc and resolve which compute protocol you’re going to use”

• Total compute time?

  • “At least several hundred cores” – “will depend on your dataset size – If you’re submitting more than a 1k molecules, be prepared to potentially scale down to a representative subset” (no need for specifics this early)

  • “Since things have to go through AM1BCC, QC optimization (and undoubtedly busy queueing systems), OpenFF, and GAFF be prepared for some fraction of your molecules to error out of the analysis”

• Total person-time?

  • May spend up to 10 hours on this next week – Each setup will need to be a bit different depending on your internal computing resources

• Rough timeline?

  • Next week (last week of Jan), DD will be almost fully on tech support/QCF spinup.

  • After that, a long time of job babysitting/error debugging.