Table 2 Compared enrichment variations over 5 methods
From: Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity
CDK2 | FXa | NA | RNAse | TK | |
|---|---|---|---|---|---|
Enrichment 1% | |||||
CSR | 11–56 | 0–63 | 33–100 | 100-100 | 22–78 |
SM | 22–67 | 0–63 | 44–67 | 43–100 | 22–78 |
RC | 11–56 | 0–38 | 67–100 | 29–57 | 44–100 |
2D | 0–33 | 0–38 | 22–89 | 100-100 | 22–89 |
Enrichment 3% | |||||
CSR | 33–56 | 0–63 | 56–100 | 100-100 | 33–89 |
SM | 22–67 | 0–75 | 56–100 | 43–100 | 56–100 |
RC | 22–67 | 0–63 | 78–100 | 29–86 | 56–100 |
2D | 11–56 | 0–38 | 22–89 | 100-100 | 44–100 |