Memory-assisted reinforcement learning for diverse molecular de novo design

Table 5 ECFP6 analogs and MMP analogs generated for the DRD2 and HTR1A data set

Target	Memory type	ECFP6 analogs		MMP analogs
		Set		Set
		Training	Validation and test	Training	Validation and test
HTR1A	No memory	1726	1584	70	69
	Compound similarity	2734	2742	110	97
	IdenticalBMScaffold	3703	3660	57	89
	IdenticalCarbonSkeleton	2772	3121	48	77
	ScaffoldSimilarity	4143	4454	77	85
DRD2	No memory	576	759	7	2
	Compound similarity	5243	3401	217	60
	IdenticalBMScaffold	6315	6130	118	35
	IdenticalCarbonSkeleton	6069	5498	61	5
	ScaffoldSimilarity	5433	3794	155	19

The generated compounds were compared with known actives. If the nearest neighbor Tanimoto similarity (using count-based ECFP6) to known actives was larger than 0.4, or if a fragment from a generated compound formed an MMP relationship with a known active it was considered an analog

ISSN: 1758-2946