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Table 3 Overview of test assays used in hyperparameter search

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

AID

Compounds tested

Actives

% Actives

Target information

Assay type

834

84880

123

0.14%

Potentiators of clotrimazole

Cell-based

1236

218607

799

0.37%

Calpain II inhibitors

Biochemical

1510

217964

569

0.26%

Sphingosine-1-phosphate receptor 4 (S1P4)

Cell-based

1899

302667

998

0.33%

Hepatitis C Virus (HCV) core protein

Biochemical

2732

218659

8240

3.77%

DNA damage-inducible transcript 3—CHOP—regulates UPR

Cell-based

463165

305614

1365

0.45%

Regulator of G-protein signaling 4 isoform 2 (RGS4)

Cell-based

588621

359231

887

0.25%

Tyrosine-protein phosphatase non-receptor type 5

Biochemical

602229

362013

1281

0.35%

Photoreceptor-specific nuclear receptor (NR2E3)

Cell-based

720543

369939

2005

0.54%

Alpha/beta hydrolase domain containing protein 4 (ABHD4)

Biochemical

1117267

91911

1155

1.26%

Activators of Transthyretin (TTR) transcription

Cell-based

  1. Columns represent PubChem AID, number of compounds tested in assay, number of actives, percentage of actives, target information, and assay type