A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function

Zechen Wang †, Liangzhen Zheng †, Sheng Wang, Mingzhi Lin, Zhihao Wang, Adams Wai-Kin Kong, Yuguang Mu , Yanjie Wei and Weifeng Li

Corresponding authors. Weifeng Li, School of Physics, Shandong University, Jinan, Shandong 250100, China. E-mail: lwf@sdu.edu.cn; Liangzhen Zheng, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, Guangdong 518055, China; Shanghai Zelixir Biotech Company Ltd., Shanghai 200030, China. E-mail: astrozheng@gmail.com †Zechen Wang and Liangzhen Zheng contribute to the work equally.

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