From: Memory-assisted reinforcement learning for diverse molecular de novo design
Target | Memory type | Generated active compounds | Unique BM scaffolds | Unique carbon skeletons |
---|---|---|---|---|
HTR1A | No memory | 9323 | 7312 | 5446 |
Compound similarity | 16,779 | 13,304 | 9887 | |
IdenticalBMScaffold | 17,390 | 13,863 | 9941 | |
IdenticalCarbonSkeleton | 17,597 | 15,531 | 12,408 | |
ScaffoldSimilarity | 17,383 | 15,296 | 12,082 | |
DRD2 | No memory | 5143 | 2635 | 1949 |
Compound similarity | 21,486 | 17,844 | 12,749 | |
IdenticalBMScaffold | 22,312 | 14,850 | 8220 | |
IdenticalCarbonSkeleton | 22,115 | 19,096 | 12,562 | |
ScaffoldSimilarity | 22,784 | 20,712 | 16,434 |