Improving Molecular Docking Pose Recovery through Targeted Side-Chain Monte Carlo Sampling of an Apo Structure
Pavan Subramani, Mrinal Shekhar
The paper improves molecular docking by using targeted side-chain Monte Carlo sampling of an apo structure, achieving better ligand pose recovery than apo or restrained MD approaches.
bioRxiv · Nov 1, 2026 · PreprintBioinformatics