Table 1. Data Set Overview, with Response Type (Inhibition [Inhibitory Constant, Ki] or Agonism [Half-Maximal Effective Concentration, EC50]), the Number of Total and Test Set Molecules (n and nTEST, Respectively), along with the Percentage of Total and Test Activity Cliffs (%cliff and %clifftest)a.
| target name | type | n (nTEST) | %cliff (%cliffTEST) |
|---|---|---|---|
| androgen receptor (AR) | Ki | 659 (134) | 24 (23) |
| cannabinoid receptor 1 (CB1) | EC50 | 1031 (208) | 36 (36) |
| coagulation factor X (FX) | Ki | 3097 (621) | 44 (43) |
| delta opioid receptor (DOR) | Ki | 2598 (521) | 37 (37) |
| dopamine D3 receptor (D3R) | Ki | 3657 (734) | 39 (40) |
| dopamine D4 receptor (D4R) | Ki | 1859 (374) | 38 (38) |
| dopamine transporter (DAT) | Ki | 1052 (213) | 25 (25) |
| dual specificity protein kinase CLK4 | Ki | 731 (149) | 9 (9) |
| farnesoid X receptor (FXR) | EC50 | 631 (128) | 39 (39) |
| ghrelin receptor (GHSR) | EC50 | 682 (139) | 48 (49) |
| glucocorticoid receptor (GR) | Ki | 750 (152) | 31 (31) |
| glycogen synthase kinase-3 β (GSK3) | Ki | 856 (173) | 18 (18) |
| histamine H1 receptor (HRH1) | Ki | 973 (197) | 23 (23) |
| histamine H3 receptor (HRH3) | Ki | 2862 (574) | 38 (38) |
| janus kinase 1 (JAK1) | Ki | 615 (126) | 7 (8) |
| janus kinase 2 (JAK2) | Ki | 976 (197) | 12 (13) |
| kappa opioid receptor (KOR) agonism | EC50 | 955 (193) | 42 (42) |
| kappa opioid receptor (KOR) inhibition | Ki | 2602 (521) | 36 (36) |
| mu-opioid receptor (MOR) | Ki | 3142 (630) | 35 (35) |
| orexin receptor 2 (OX2R) | Ki | 1471 (297) | 52 (52) |
| peroxisome proliferator-activated receptor alpha (PPARα) | EC50 | 1721 (344) | 41 (41) |
| peroxisome proliferator-activated receptor gamma (PPARγ) | EC50 | 2349 (470) | 38 (38) |
| peroxisome proliferator-activated receptor delta (PPARδ) | EC50 | 1125 (225) | 42 (42) |
| PI3-kinase p110-α subunit (PIK3CA) | Ki | 960 (193) | 37 (36) |
| serine/threonine-protein kinase PIM1 | Ki | 1456 (294) | 33 (33) |
| serotonin 1a receptor (5-HT1A) | Ki | 3317 (666) | 35 (35) |
| serotonin transporter (SERT) | Ki | 1704 (342) | 35 (35) |
| sigma opioid receptor (SOR) | Ki | 1328 (267) | 35 (35) |
| thrombin (F2) | Ki | 2754 (553) | 36 (36) |
| tyrosine-protein kinase ABL1 | Ki | 794 (161) | 32 (32) |
a
An extensive description of the data sets can be found in Supporting Table S2.