Add the `screen` entrypoint (parallel ~10-wide, cached weights) and run a
24-drug pilot vs HDAC2 (+Zn), ranked by Boltz-2 P(binder). ~$1.3.
Result (recovery test at scale): top 9 are ALL HDAC inhibitors
(trichostatin-A/vorinostat/panobinostat/belinostat/scriptaid/mocetinostat/
entinostat/apicidin >=0.99; valproic-acid 0.91), clean drop-off to
hydroxyurea 0.78 and non-HDAC drugs to dexamethasone 0.03. Captures the
structure-activity gradient (hydroxamates > weak fatty-acid > non-HDAC).
Honest false negative: romidepsin (potent HDAC inhibitor) ranks low (0.43)
-- it's a depsipeptide PRODRUG co-folding doesn't model. Screen mishandles
non-standard chemotypes.
Screening pipeline validated; next is the full 300-drug discovery run.
max_containers=10 (parallel safe once weights cached).
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Junior B.
0535886ce6