Junior B.
0535886ce6
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>
1.7 KiB
1.7 KiB
| 1 | rank | drug | P_binder | affinity | inclusion_reason |
|---|---|---|---|---|---|
| 2 | 1 | trichostatin-a | 0.9994845986366272 | -2.883908271789551 | related_mechanism |
| 3 | 2 | vorinostat | 0.9994641542434692 | -1.7357702255249023 | related_mechanism |
| 4 | 3 | panobinostat | 0.9983962774276733 | -2.4892501831054688 | related_mechanism |
| 5 | 4 | belinostat | 0.9970909357070923 | -2.102327823638916 | related_mechanism |
| 6 | 5 | scriptaid | 0.9957252740859985 | -1.5838574171066284 | related_mechanism |
| 7 | 6 | mocetinostat | 0.9910210371017456 | -1.3829972743988037 | related_mechanism |
| 8 | 7 | entinostat | 0.9903219938278198 | -0.6888977289199829 | related_mechanism |
| 9 | 8 | apicidin | 0.9882931113243103 | -2.2579169273376465 | related_mechanism |
| 10 | 9 | valproic-acid | 0.9134805202484131 | 0.3317195773124695 | related_mechanism |
| 11 | 10 | hydroxyurea | 0.77649986743927 | 1.2352395057678223 | ground_truth |
| 12 | 11 | curcumin | 0.6803375482559204 | 0.9697343707084656 | related_mechanism |
| 13 | 12 | sulforaphane | 0.5829939842224121 | 0.6017141342163086 | related_mechanism |
| 14 | 13 | resveratrol | 0.5800595283508301 | 1.1647570133209229 | related_mechanism |
| 15 | 14 | tadalafil | 0.5426475405693054 | 0.21663367748260498 | related_mechanism |
| 16 | 15 | glutamine | 0.4674023389816284 | 2.029467821121216 | ground_truth |
| 17 | 16 | quercetin | 0.45189985632896423 | 0.34488344192504883 | related_mechanism |
| 18 | 17 | romidepsin | 0.4316568374633789 | -0.8200547099113464 | related_mechanism |
| 19 | 18 | decitabine | 0.38500306010246277 | 0.8381982445716858 | related_mechanism |
| 20 | 19 | azacitidine | 0.31987687945365906 | 0.6874549388885498 | related_mechanism |
| 21 | 20 | sildenafil | 0.15390564501285553 | 0.26623794436454773 | related_mechanism |
| 22 | 21 | thalidomide | 0.1190553605556488 | 1.9194087982177734 | related_mechanism |
| 23 | 22 | pomalidomide | 0.11849743872880936 | 1.7003729343414307 | related_mechanism |
| 24 | 23 | lenalidomide | 0.09446469694375992 | 1.9872398376464844 | related_mechanism |
| 25 | 24 | dexamethasone | 0.031893711537122726 | 0.5724264979362488 | related_mechanism |