ApoDock: Ligand-Conditioned Sidechain Packing for Flexible Molecular Docking
Ding Luo, Xiaoyang Qu, Dexin Lu, Yiqiu Wang, Lina Dong, Binju Wang
ApoDock improves molecular docking by combining machine learning-driven sidechain packing with traditional sampling to generate physically plausible protein-ligand poses.
bioRxiv · Nov 22, 2024 · PreprintBioinformatics