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Table 2 Generated analogs compounds with optimized LogP

From: Memory-assisted reinforcement learning for diverse molecular de novo design

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
  1. 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