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Table 1 Overview of the 24 test assays used in the validation set

From: Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability

AID

Compounds tested

Actives

% Actives

Target information

Assay type

522

64907

1225

1.89%

Nuclear receptor Steroidogenic Factor 1 (SF-1)

Cell-based

527

24074

64

0.27%

Bacterial Quorum Sensing

Cell-based

555

65239

316

0.48%

Mevalonate kinase

Biochemical

560

64907

979

1.51%

Retinoic Acid Receptor-related orphan receptor A (RORA)

Cell-based

746

59787

366

0.61%

c-Jun N-Terminal Kinase 3 (JNK3)

Biochemical

798

218716

302

0.14%

Coagulation factor XIa

Biochemical

1006

195564

2976

1.52%

Compounds inhibiting luciferase

Biochemical

1273

127297

1153

0.91%

Insulin promoter activity—Proinsulin

Cell-baseda

1515

217964

445

0.20%

Retinoblastoma binding protein 9 (RBBP9)

Biochemical

2129

315002

2199

0.70%

BCL2-related protein, long isoform (BCLXL).

Biochemical

2280

324750

1419

0.44%

GLD-1 protein—TGE RNA interaction.

Biochemical

2540

330397

4119

1.25%

Sentrin-specific protease 8 (SENP8)

Biochemical

2544

330397

393

0.12%

Intestinal alkaline phosphatase

Biochemical

2553

305614

3253

1.06%

Transient receptor potential cation channel C6 (TRPC6)

Cell-baseda

2606

324751

157

0.05%

Membrane-associated serine protease Rv3671c

Biochemical

463104

331676

1100

0.33%

Adaptive arm of the Unfolded Protein response

Cell-based

504406

323914

194

0.06%

UDP-galactopyranose mutase (UGM) enzyme

Biochemical

504454

339285

1446

0.43%

Beta-2AR agonists-b2AR

Cell-based

588497

340322

780

0.23%

Botulinum neurotoxin light chain F protease

Biochemical

602363

347157

446

0.13%

Modulators of the fidelity of start codon recognition

Cell-based

623901

332759

470

0.14%

Inhibitors of miR-122 (miRNA)

Cell-based

624414

400339

482

0.12%

Mucolipin-1 Transient Receptor Potential 1 (TRPML1)

Cell-based

686964

369939

1149

0.31%

Methyl-CpG binding domain protein 2

Biochemical

720700

369939

3123

0.84%

Phospholipase C, gamma 1

Biochemical

  1. Shown are their PubChem AID, total number of compounds tested in assay, and the proportion of active compounds, assay target information, and assay type. Compounds are labeled active or inactive based on the activity flag set in the PubChem data
  2. aAssay types were not indicated in PubChem for these assays and were interpreted manually