Summary
Small molecule docking accuracy can by improved by including confidence during training of small molecule docking via DiffDock and propagating that information to the early frames. Corso et al. (1) showed this as a form of guidance-involved training.
See also
- DiffDock confidence is inversely correlated with RMSD
- Including structure prediction confidence while training inverse folding improves sequence diversity but not sequence recovery
1.
Corso G, Deng A, Fry B, Polizzi N, Barzilay R, Jaakkola T. Deep Confident Steps to New Pockets: Strategies for Docking Generalization. 2024; Available from: https://arxiv.org/abs/2402.18396