Table 4.
Comparison between BCL::MolAlign and Maximum Common Substructure-Based Alignment of Congeneric Ligands
| maximum common substructure alignment |
BCL::MolAlign |
||||||
|---|---|---|---|---|---|---|---|
| data set | total | native conformer | RMSD | ChargeRMSD | MolAlign score | native conformer | flexible alignment |
| AR | 5 | 5 | 5 | 5 | 5 | 5 | 5 |
| AVGLU | 5 | 5 | 5 | 4 | 4 | 5 | 4 |
| BETAX | 5 | 5 | 5 | 5 | 5 | 5 | 5 |
| CALM | 5 | 4 | 5 | 5 | 5 | 5 | 5 |
| CATB | 6 | 6 | 5 | 5 | 5 | 4 | 6 |
| CDK2 | 7 | 6 | 5 | 7 | 3 | 7 | 3 |
| CTAP | 6 | 6 | 3 | 3 | 3 | 6 | 6 |
| FXA | 4 | 4 | 3 | 4 | 3 | 3 | 3 |
| GLCB | 5 | 2 | 2 | 2 | 4 | 5 | 5 |
| HCV | 6 | 4 | 4 | 4 | 6 | 6 | 6 |
| HSP90 | 6 | 3 | 2 | 2 | 5 | 6 | 6 |
| LPXC | 5 | 5 | 5 | 5 | 5 | 5 | 5 |
| MTAN | 7 | 5 | 2 | 3 | 5 | 7 | 5 |
| P38 | 4 | 4 | 2 | 3 | 2 | 4 | 3 |
| PNMT | 5 | 5 | 2 | 2 | 2 | 5 | 2 |
| RET | 4 | 4 | 4 | 4 | 4 | 4 | 4 |
| SYK | 8 | 8 | 6 | 6 | 6 | 8 | 7 |
| THERM | 7 | 7 | 6 | 6 | 5 | 6 | 5 |
| THROM | 5 | 5 | 5 | 5 | 4 | 5 | 5 |
| TPPHO | 6 | 6 | 3 | 3 | 6 | 6 | 5 |
| total | 111 | 99 | 79 | 83 | 87 | 107 | 95 |
| % recovery | 89% | 71% | 75% | 78% | 96% | 86% | |