Linker design. PDBbind set results (see Methods, Evaluation metrics for definitions of the metrics).
Metric | SyntaLinker | DeLinker | DeLinker-Counts | DEVELOP |
---|---|---|---|---|
Valid | 65.4% | 96.9% | 90.2% | 93.1% |
Unique | 9.0% | 86.1% | 77.8% | 77.3% |
Novel | 9.9% | 84.0% | 87.6% | 88.7% |
Recovered | 0.0% | 1.9% | 8.7% | 22.4% |
Pass 2D filters | 95.1% | 63.4% | 59.5% | 61.7% |
SC RDKit generated | ||||
>0.6 | 13.4% | 10.4% | 19.8% | 27.9% |
>0.7 | 7.7% | 4.2% | 10.1% | 14.8% |
>0.8 | 4.8% | 1.5% | 4.4% | 6.1% |
>0.9 | 1.3% | 0.4% | 1.2% | 1.5% |