Thinking like a structural biologist: A pocket-based 3D molecule generative model fueled by electron density
Lvwei Wang, Rong Bai, Xiaoxuan Shi, Wei Zhang, Yinuo Cui, Xiaoman Wang, Cheng Wang, Hao‐Yu Chang, Yingsheng Zhang, Jielong Zhou, Wei Peng, Wenbiao Zhou, Bo Huang
The paper introduces a 3D molecule generative model using electron density data to create drug-like molecules that match target protein pockets and active compounds.
Scientific Reports · Sep 6, 2022Peer-reviewedBioinformatics