The mean binding energies and drug-like properties for Top1/5 molecules.

	Test set	GraphBP	DiffBP	Pocket2Mol	ResGen	FLAG	FragGen
Top1
Vina score (↓)	−7.158	−9.332	−9.237	−9.247	−9.622	−8.954	−9.926
Hit pocket	—	87.07%	9.42%	92.10%	93.15%	87.14%	96.15%
QED (↑)	0.531	0.560	0.479	0.562	0.536	0.552	0.541
SA (↑)	0.730	0.464	0.411	0.341	0.307	0.565	0.740
Lipinski (↑)	4.684	4.821	4.734	4.921	4.958	4.955	4.871
Log P	0.947	1.552	0.452	0.8249	1.891	0.746	0.154
Top5
Vina score (↓)	−7.158	−8.515	−8.723	−8.924	−9.343	−8.188	−9.654
QED (↑)	0.531	0.563	0.492	0.571	0.546	0.522	0.573
SA (↑)	0.730	0.478	0.433	0.346	0.316	0.582	0.717
Lipinski (↑)	4.684	4.776	4.788	4.931	4.953	4.975	4.859
Log P	0.947	1.430	0.457	0.758	1.646	0.451	1.273