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

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Zechen Wang, Liangzhen Zheng, Sheng Wang, Mingzhi Lin, ZhiHao Wang, Adams Wai-Kin Kong, Yuguang Mu, Yanjie Wei, Weifeng Li. A fully differentiable ligand pose optimization framework guided by deep learning and a traditional scoring function. Briefings in Bioinformatics, 24(1), January 2023. [doi]

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runs on WebDSL