MOE docking score and 3D similarity metrics of generated molecules in fragment linking and lead optimization cases.

Metrics	Cases
	Fragment linking		Lead optimization
	Top 100	Top 500	Top 100
Unique structures	47	341	808
MOE score < lead	35	306	107
MOE score < −8.0	7	153	462
MOE score < −9.0	1	22	22
RMSD < 2.0 Å	22	152	179
SC > 0.5	9	36	44