Skip to main content

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