2023-04-25 Protein-ligand benchmarks meeting notes

Participants

• Iván Pulido

• Meghan Osato

• John Chodera

• Irfan Alibay

• David Dotson

• Mike Henry

Goals

• DD : rename working group to to alchemiscale working group from protein-ligand benchmarks working group?

  • avoid confusion with PLB repo-specific working group

• IP : protein-ligand-benchmark repository working group - call for participants, scheduling, convening

• IA : synergies with Cole Group?

• DD : user questions, bottlenecks, issues

  • DD : initial user guide: Protein-Ligand Binding Free Energy Benchmarks via alchemiscale

  • IA : OpenFF bug impacting MCL-1 benchmark

• DD : sprint retrospective

  • Review Complete cards from last sprint

• DD : new sprint begins tomorrow, spans 4/26 - 5/8

  • architecture overview : https://drive.google.com/file/d/1ZA-zuqrhKSlYBEiAIqxwNaHXvgJdlOkT/view?usp=share_link

  • alchemiscale 0.2.0 milestone:

  • alchemiscale 0.1.3 milestone:

  • coordination board : alchemiscale : Phase 2 - User Feedback and Documentation

  • updates on In Review, In Progress, and Available cards

  • create/nominate new cards for inclusion in this sprint

Discussion topics

Action items

Decisions