The comparison of chemical space exploration capabilities between 3D-MCTS and virtual screening^a.

	Virtual screening	3D-MCTS	Virtual screening	3D-MCTS
	0.1%		1%
Threshold score (kcal mol−1)	−9.2	−9.2	−8.8	−8.8
Total number of molecules	10 000	20 556	10 000	20 556
Number of molecules that scored better than the threshold	10	387	100	775
Number of Murcko scaffolds	10	314	98	647
QED (↑)	0.56	0.61	0.56	0.62
SA (↑)	0.82	0.78	0.82	0.78

^a Total Number of Molecules denotes the count of all molecules subjected to Vina docking in the case of virtual screening. For 3D-MCTS, this metric signifies the count of intermediate molecular states encountered throughout the search process.