2021-10-13 Industry benchmarks meeting notes

Season 1 partner retrospective survey

• DD – Shared a brief survey draft yesterday via DM.

• JW – I’d sent some additional questions that we could ask. Some of them aren’t that important (JW indicated which ones are important)

• DH – Could we make more of them multiple-choice?

  • JW – Could break up the big text box sections with multiple choice questions to inspire thought

Sage and OPLS submission updates

• DH – KMeier submitted Sage results last friday, so now we’re at 4/10

• DD – I’d like to know whether Bayer has approval from Schrodinger to share OPLS results with us. I’ll work with LD to send an email and ask.

• DD – LD also said that he doesn’t have a clear answer from GTresadern about reaching out to Robert Abel.

  • DH – GTresadern told us to write the manuscript with OPLS and then send the draft to Schrodinger for approval.

Manuscript needs

• LD – last week OPLS execution on public dataset was running well, but then strange things started happening on HPC system

  • at the moment, have a solution that is sufficient to get to completion

Updates from team

Meeting frequency

• DD – Every two weeks?

  • JW + DH – We’re in favor of that.

Long-term planning

• JW – Benchmarking items for 2022 roadmap?