2022-04-19 Protein-ligand benchmarks meeting notes

Participants

• Diego Nolasco (Deactivated)

• David Dotson

• John Chodera

• Richard Gowers

• David Swenson

• Irfan Alibay

• Iván Pulido

• Mike Henry

• Jeffrey Wagner

Goals

• DD : protein-ligand-benchmark issue divide-and-conquer for milestone 0.3.0

• DD : any value in Transformation distinct from Protocol? Better to remove an abstraction layer?

• RG : ResultsNetwork - should individual transformations encode their own TransformationResult with some required attributes/fields?

• JC: Defining API points for free energy submission/execution

• IA (if time allows - low priority) - towards a defined means of storing historical free energy data

  • Post discussions with D. Hahn, being able to store the existing OpenFF benchmark data somewhere in an easily accessible manner would be very useful for all involved.

Discussion topics

Action items

Decisions