Impact of pharmacophoric constraints. Including 3D pharmacophoric information (DEVELOP) substantially improves the ability to generate molecules with desired interaction patterns.
| Design task | PDB ID | Target elaboration | Method | Recovered | No. geometric isomers | No. include pharmacophores |
|---|---|---|---|---|---|---|
| Linker design | 2FLR |
|
DeLinker | No | 0 | 14 |
| DeLinker-Counts | No | 1 | 12 | |||
| DEVELOP | Yes | 41 | 148 | |||
| 5IWG |
|
DeLinker | No | 0 | 13 | |
| DeLinker-Counts | Yes | 16 | 19 | |||
| DEVELOP | Yes | 47 | 60 | |||
| Scaffold elaboration | 3HB4 |
|
DeLinker | No | 0 | 0 |
| DeLinker-Counts | No | 0 | 0 | |||
| DEVELOP | Yes | 3 | 7 |