Nature computational scienceDrug DesignElectronsLigandsProteinsArtificial Intelligence
ECloudGen: leveraging electron clouds as a latent variable to scale up structure-based molecular design.
Odin Zhang, Jieyu Jin, Zhenxing Wu, Jintu Zhang, Po Yuan, Yuntao Yu, Haitao Lin, Haiyang Zhong, Xujun Zhang, Chenqing Hua, Weibo Zhao, Zhengshuo Zhang, Kejun Ying, Yufei Huang, Huifeng Zhao
Published: 202510.1038/s43588-025-00886-7
Abstract
Structure-based molecule generation represents a notable advancement in artificial intelligence-driven drug design. However, progress in this field is constrained by the scarcity of structural data on protein-ligand complexes. Here we propose a laten…
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