From: DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology
A1AR
A2AAR
hERG
Total ligands
7700
8406
16,733
Bioactivities
13,100
12,129
22,156
Active ligands
(pX ≥ 6.5)
1990
2511
924
Inactive ligands
(pX < 6.5)
1859
1709
6438
(No pX)
1764
1993
1275
Other ligands
2087
4704
8906