2022-08-09 Protein-ligand benchmarks meeting notes

Participants

Goals

• DD : fah-alchemy - current board status

  • fah-alchemy : Phase 1 - MVP

  • 3 weeks out from 9/1 deadline for biopolymer benchmarking

  • gufe#39 merged; turning attention to gufe#36 to unblock perses#1066

    • also working to resolve gufe#42 and gufe#45, which will complete coverage of our GufeSerializable approach across existing gufe objects; thanks to David W.H. Swenson for detailed work on these

  • starting up MVP of Executor, Scheduler, and ResultServer for FAH this week

• MH : ProtocolSettings taxonomy update

• RG : virtual sites and suitability of the PLB dataset

• IA : protein-ligand-benchmark - 0.3.0 update

  • best route forward for resolution of #52? Drop targets with wrong protonation relative to assay?

  • short term alternatives if timescale for resolution longer than 3 weeks?

Discussion topics

Action items

Decisions