Table 4.

Quality metrics for EDM

Method	QED	PBR	BNC	Valid	# Interactions	Strain Energy
No guidance	0.46	25.23%	540	81.26%	2.19	3.73
Guidance	0.42	37.51%	1118	77.68%	2.13	2.67
No guidance + Opt	0.46	33.66%	801	81.26%	1.83	1.25
Guidance + Opt	0.42	33.85%	1052	77.68%	1.79	0.87

QED reports the average quantitative estimate of drug-likeness. PBR denotes the PoseBuster pass ratio. BNC gives the number of compounds whose docking scores are better than those of the native ligands. Valid indicates the proportion of valid molecules among the generated set. # Interactions specifies the average number of hydrogen bonds formed between generated ligands and their target proteins. Strain Energy reports the average conformational strain energy. The overall molecular diversity is 81.30%