. 2025 Jan 8;16(6):2796–2809. doi: 10.1039/d4sc05211k

Table 2. Diversity results of generated molecules for five protein pockets in both scaffold-hopping and pocket-mapping modes.

Target	Mode	Internal diversity	Averaged similarity to actives	Max. similarity to actives	# unique scaffolds
3C-like protease PDB 7d3i	Scaffold-hopping	0.87	0.09	0.33	7574
3C-like protease PDB 7d3i	Pocket-mapping	0.87	0.08	0.32	5961
Androgen receptor PDB 1e3g	Scaffold-hopping	0.88	0.07	0.28	3527
Androgen receptor PDB 1e3g	Pocket-mapping	0.88	0.07	0.31	2824
c-SRC kinase PDB 7wf5	Scaffold-hopping	0.88	0.08	0.42	6558
c-SRC kinase PDB 7wf5	Pocket-mapping	0.88	0.08	0.33	4802
CHK1 kinase PDB 3jvs	Scaffold-hopping	0.88	0.09	0.38	9474
CHK1 kinase PDB 3jvs	Pocket-mapping	0.88	0.09	0.39	5463
GLP-1 receptor PDB 5vew	Scaffold-hopping	0.88	0.10	0.31	12 745
GLP-1 receptor PDB 5vew	Pocket-mapping	0.87	0.10	0.32	6704