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