For the public dataset, a variety of targets with differing mechanisms of action were chosen such as G protein-coupled receptors (GPCR), kinase, and kinase receptor; data for five targets were selected from Excape-DB , namely for DRD2 (Dopamine Receptor D2, 4,341 active compounds), GSK3 (Glycogen synthase kinase 3, 4,646 active compounds), CDK2 (Cyclindependent kinase 2, 2,065 active compounds), EGFR (Epidermal Growth Factor Receptor, 4,777 active compounds), and ADRB2 (Adrenergic receptor β2, 2,616 active compounds). The quantitative rationale was to select datasets which have been well studied in previous publications and which include more than 1,000 compounds individually with pXC50 values (Supporting Dataset 1 to 5). For the in-house dataset, six projects were collected from TEIJIN Pharma's in-house database which also include more than 1,000 compounds individually.