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Table 1 Datasets used in this study. Note that some of the assays deploy complex readouts that might not uniquely query the assigned target, see the full PubChem descriptions for details

From: Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning

AID

PubChem assay description

Inactive

Active

Set 1

 411

qHTS Assay for Inhibitors of Firefly Luciferase

68,948

1555

 868

Screen for Chemicals that Inhibit the RAM Network

190,834

3545

 1030

qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1)

145,732

15,914

 1460

qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding

45,834

1189

 1721

qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK)

289,529

1087

 2314

Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin

258,344

36,955

 2326

qHTS Assay for Inhibitors of Influenza NS1 Protein Function

259,823

1067

 2451

qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia

272,893

2016

 2551

qHTS for inhibitors of ROR gamma transcriptional activity

253,192

16,632

 485290

qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1)

337,970

953

 485314

qHTS Assay for Inhibitors of DNA Polymerase Beta

312,599

4491

 504444

Nrf2 qHTS screen for inhibitors

283,351

7406

Set 2

 1814

MLPCN Alpha-Synuclein 5'UTR—5'-UTR binding—activators

40,780

16,112

 2314

Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin

30,586

26,306

 2796

Luminescence-based primary cell-based high throughput screening assay to identify activators of the Aryl Hydrocarbon Receptor (AHR)

51,322

5570

 463190

uHTS identification of small molecule inhibitors of tim10-1 yeast via a luminescent assay

52,443

4449

 485346

uHTS for identification of Inhibitors of Mdm2/MdmX interaction in luminescent format

51,461

5431

 504652

Antagonist of Human D 1 Dopamine Receptor: qHTS

50,420

6472

 588726

Fluorescence-based biochemical primary high throughput screening assay to identify inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis

51,858

5034

 652054

qHTS of D3 Dopamine Receptor Antagonist: qHTS

51,857

5035

 687014

Luminescence-based cell-based primary high throughput screening assay to identify agonists of the DAF-12 from the parasite H. glycines (hgDAF-12)

52,572

4320

 743279

qHTS for Inhibitors of Inflammasome Signaling: IL-1-beta AlphaLISA Primary Screen

47,459

9433