2022-10-04 Protein-ligand benchmarks meeting notes

Participants

Goals

• DD : requesting 1 month extension on deployed system delivery; targeting 11/1 - decision required

• DD : fah-alchemy - current board status

  • fah-alchemy : Phase 1 - MVP

  • David Dotson development effort now focused on FahAlchemyAPIServer, FahAlchemyClient, and FahAlchemyComputeServer

    • Able to both submit and request AlchemicalNetworks via HTTP against FahAlchemyAPIServer pushing and pulling from neo4j. Can also reconstitute any other GufeTokenizable, in particular Transformations (edges) and ChemicalSystems (nodes).

    • networks with ProteinComponents also now work, but working through performance issues

• IP : Nonequilibrium Cycling Protocol (perses#1066) update:

• MH : ProtocolSettings taxonomy (gufe#37) update:

• MB, IA : protein-ligand-benchmark update (protein-ligand-benchmark#52):

Discussion topics

Action items

Decisions