Integrating QSAR modelling with reinforcement learning for Syk inhibitor discovery

Table 4 The number of generated molecules passing screening thresholds

	Valid drug-like molecules with pIC50 > 7.4 and DS < − 7 kcal/mol
	Base	Start. Fr. A	Start. Fr. B	Total	Tanimoto similarity
FREED++	3	65	1	69	0.35 ± 0.12
Our approach	17	43	12	72	0.27 ± 0.11

The bold values highlight the best results within each column, corresponding to the specific approach and evaluation metric

ISSN: 1758-2946