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Table 1 The number of ligands and bioactivities for each of the human protein targets A1AR, A2AAR and hERG in the LIGAND set

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

Inactive ligands

(No pX)

1764

1993

1275

Other ligands

2087

4704

8906