Memory-assisted reinforcement learning for diverse molecular de novo design

Table 2 Generated analogs compounds with optimized LogP

Target	Memory type	ECFP6 analogs	MMP analogs	Shared MMP cores with the training set
LogP	No memory	145	6	5
	Compound similarity	421	24	16
	IdenticalBMScaffold	485	30	17
	IdenticalCarbonSkeleton	474	27	19
	ScaffoldSimilarity	549	38	18

The generated structures with predicted LogP between 2.0 and 3.0 were compared to the 487 training compounds based on fingerprint similarity (counted ECFP6) and their MMP relationships. Generated compounds with a Tanimoto similarity of 0.4 or higher were considered analogs. The generated compounds were fragmented, and MMP relationships with training compounds were explored. If an MMP-core was present in the set of generated structures and the set of training compounds, it was considered a shared MMP core

ISSN: 1758-2946