Web: http://arxiv.org/abs/2208.10230

Sept. 22, 2022, 1:12 a.m. | Yaosen Min, Ye Wei, Peizhuo Wang, Nian Wu, Stefan Bauer, Shuxin Zheng, Yu Shi, Yingheng Wang, Xiaoting Wang, Dan Zhao, Ji Wu, Jianyang Zeng

cs.LG updates on arXiv.org arxiv.org

Accurate protein-ligand binding affinity prediction is essential in drug
design and many other molecular recognition problems. Despite many advances in
affinity prediction based on machine learning techniques, they are still
limited since the protein-ligand binding is determined by the dynamics of atoms
and molecules. To this end, we curated an MD dataset containing 3,218 dynamic
protein-ligand complexes and further developed Dynaformer, a graph-based deep
learning framework. Dynaformer can fully capture the dynamic binding modes by
considering various geometric characteristics of …

arxiv bio dynamics protein

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