Table 1. Comparison of the Docked Data Sets Obtained by Derivatization Design (DD) and Deep Generative Design (DGD).

	DD	DGD	overlap
size of training seta	8	1370	8
docked set size	6748	6427	0
scaffold count (SC)a	483	818	124
SC with 2–3 substituents	89%	74%	N/A
LBM count	6748	5394	6
BM count	1404	2828	86
Glide hit rate	34%	9%	N/A
best Glide XP scoreb	–17.7	–16.4	N/A
avg hit docking LEa	0.50	0.46	N/A
avg hit docking LIPEa	7.8	6.9	N/A
top 50 XP Glide score	–15.5	–13	N/A
new motifs	6	4	1

^aSee the Supporting Information.

^bPonatinib XP Glide score is −15.4.