mwinokan / HIPPO

Hit Interaction Profiling for Procurement Optimisation

https://hippo.winokan.com

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Canonical scoring heuristic #21

Open mwinokan opened 8 months ago

mwinokan commented 8 months ago

[ ] Create a set of suggested scoring criteria
[ ] Each of these should have an accessible implementation in HIPPO
[ ] Assess performance of the criteria
[ ] Doc page with suggestions
[ ] Suggested ranking/weights for criteria

mwinokan commented 3 months ago

core criteria

[ ] #base compounds
[ ] balanced #elabs per base
[ ] #atoms added (risk)
[ ] pockets (posebutcher)
[ ] Inspiration diversity
[ ] Interaction diversity (total summer fingerprint)
[ ] #products (per budget)
[ ] Distribution of reaction types (consider reaction success rate/yield) i.e. reduce risky reactions

extra criteria

[ ] Chemical diversity (diversity of molecular fingerprints for elaborations that form the same interactions)
[ ] DMS / sequence variability

mwinokan commented 2 months ago

SPARROW cluster bodge

[ ] Cluster for each base compound
[ ] Cluster for each base's elaborations
[ ] Cluster for posebutcher subsites
[ ] Cluster for posebutcher protein clash
[ ] Cluster for posebutcher solvent clash
[ ] Cluster for inspirations

Max Actions

[ ] Send same reactions data frame but with a cluster(s) column and cluster_weight?

SPARROW separate ~500 ish products