Dataset | Target gene | Target protein | Data source | Active compounds | Inactive compounds |
---|---|---|---|---|---|
Base dataset (actives \(>\) 5000) | ADORA2A | Adenosine receptor A2a | ExCAPE-DB | 5077 | 591 |
BRCA1 | Breast cancer type 1 susceptibility protein | ExCAPE-DB | 8619 | 43,095 | |
CNR1 | Cannabinoid receptor 1 | ExCAPE-DB | 5125 | 397 | |
DRD2 | D(2) dopamine receptor | ExCAPE-DB | 8037 | 40,185 | |
HTR1A | 5-hydroxytryptamine receptor 1A | ExCAPE-DB | 6339 | 31,695 | |
KCNH2 | Potassium voltage-gated channel subfamily H member 2 | ExCAPE-DB | 5327 | 26,635 | |
LMNA | Prelamin-A/C | ExCAPE-DB | 14,533 | 72,665 | |
OPRM1 | Mu-type opioid receptor | ExCAPE-DB | 5665 | 2872 | |
SLC6A4 | Sodium-dependent serotonin transporter | ExCAPE-DB | 6912 | 370 | |
TARDBP | TAR DNA-binding protein 43 | ExCAPE-DB | 12,193 | 60,965 | |
TDP1 | Tyrosyl-DNA phosphodiesterase 1 | ExCAPE-DB | 23,129 | 115,645 | |
Transfer learning dataset (1000 > actives > 500) | ADRA2A | Alpha-2A adrenergic receptor | ExCAPE-DB | 816 | 39 |
GRIN1 | Glutamate receptor ionotropic | ExCAPE-DB | 553 | 92 | |
HTR3A | 5-hydroxytryptamine receptor 3A | ExCAPE-DB | 565 | 65 | |
MINK1 | Misshapen-like kinase 1 | ExCAPE-DB | 929 | 8 | |
PKM2 | Pyruvate kinase PKM | ExCAPE-DB | 546 | 2730 | |
POLK | DNA polymerase kappa | LIT-PCBA | 772 | 3860 | |
VDR | Vitamin D3 receptor | LIT-PCBA | 884 | 4420 | |
Few-shot learning dataset (100 > actives) | ADRB2 | Beta 2 adrenergic receptor | LIT-PCBA | 17 | 170 |
ESR | Estrogen receptor alpha | LIT-PCBA | 13 | 130 | |
IDH1 | Isocitrate dehydrogenase | LIT-PCBA | 39 | 390 | |
MTOR | mammalian target of rapamycin complex 1 | LIT-PCBA | 97 | 970 | |
OPRK1 | Kappa opioid receptor | LIT-PCBA | 24 | 5460 | |
PPARG | Peroxisome proliferator-activated receptor gamma | LIT-PCBA | 27 | 270 | |
TP53 | Cellular tumor antigen p53 | LIT-PCBA | 79 | 790 |