Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery
Jianxiang Zhang, Chao Yang, Yu Zhang, Xiao Chen, Brandon Lam, Claire Bryant, Shabareesh Pidathala, Yangzhi Wang, Yurii Moroz, Dmytro S. Radchenko, Assaf Alon, Chia‐Hsueh Lee, Zhe Zhang, Jiankun Lyu
The paper introduces CombiDOCK and MINT-Dock to efficiently screen large molecule libraries for ligand discovery, achieving high hit rates and computational efficiency.
bioRxiv · Jun 11, 2026 · PreprintBioinformatics