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. 2021 Oct 25;12(43):14577–14589. doi: 10.1039/d1sc02436a

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%