A pocket-based 3D molecule generative model fueled by experimental electron density

A pocket-based 3D molecule generative model fueled by experimental electron density

Abstract We report for the first time the use of experimental electron density (ED) as training data for the generation of drug-like three-dimensional molecules based on the structure of a target protein pocket. Similar to a structural biologist building molecules based on their ED, our model functi...

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Bibliographic Details
Main Authors: Lvwei Wang, Rong Bai, Xiaoxuan Shi, Wei Zhang, Yinuo Cui, Xiaoman Wang, Cheng Wang, Haoyu Chang, Yingsheng Zhang, Jielong Zhou, Wei Peng, Wenbiao Zhou, Bo Huang
Format: Article
Language:English
Published: Nature Portfolio 2022-09-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-022-19363-6

Internet

https://doi.org/10.1038/s41598-022-19363-6

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