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

Table 1. Enrichment factors of ligands designed for five protein pockets in both scaffold-hopping and pocket-mapping modes using various docking score cutoff values.

Target	Redock score kcal mol⁻¹	Sampling mode	EF < redock	EF < −8	EF < −9	EF < −10	EF < −11	EF < −12
3C-like protease PDB 7d3i	−8.3	Scaffold-hopping	69	32	440	5751	N/A	N/A
3C-like protease PDB 7d3i	−8.3	Pocket-mapping	115	43	1389	46 272	N/A	N/A
Androgen receptor PDB 1e3g	−11.7	Scaffold-hopping	770	9	121	1262	4725	N/A
Androgen receptor PDB 1e3g	−11.7	Pocket-mapping	743	9	105	915	4247	N/A
c-SRC kinase PDB 7wf5	−13.2	Scaffold-hopping	46 042	2	5	29	288	3300
c-SRC kinase PDB 7wf5	−13.2	Pocket-mapping	46 228	2	5	27	261	2883
CHK1 kinase PDB 3jvs	−8.1	Scaffold-hopping	52	43	330	N/A	N/A	N/A
CHK1 kinase PDB 3jvs	−8.1	Pocket-mapping	64	52	441	N/A	N/A	N/A
GLP-1 receptor PDB 5vew	−7.2	Scaffold-hopping	39	272	1497	N/A	N/A	N/A
GLP-1 receptor PDB 5vew	−7.2	Pocket-mapping	40	329	2580	N/A	N/A	N/A