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

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

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
  1. 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