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Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods"10.1021/bk-2021-1397.ch003 Publication Date:November 19, 2021"Periodicals：ACS book:Free Energy Methods in Drug Discovery: Current State and Future Directions
Author：Nicolas Tielker, Lukas Eberlein , Oliver Beckstein, Stefan Güssregen, Bogdan I. Iorga, Stefan M. Kast, and Shuai Liu*
Time：2021-11-19
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Uncertainty Distribution of Crystal Structure PredictionAdvances in Neural Information Processing Systems 35, AI for Science WorkshopPeriodicals：Crystal Growth & Design
Author：Yuriy Abramov, Bochen Li et al.
Time：2021-08-30
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Virtual Coformer Screening by a Combined Machine Learning and Physics-based ApproachCrystEngComm, 2021,23, 6039-6044Periodicals：CrystEngComm
Author：Jiuchuang Yuan, Xuetao Liu, Simin Wang, Chao Chang, Qiao Zeng, Zhengtian Song, Yingdi Jin, Qun Zeng, Guangxu Sun, Shigang Ruan, Chandler Greenwell and Yuriy A. Abramov
Time：2021-07-02
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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug DiscoveryJ. Chem. Inf. Model. 2021, 61, 6, 2720–2732Periodicals：Journal of Chemical Information and Modeling
Author：Zhixiong Lin, Junjie Zou, Shuai Liu, Chunwang Peng, Zhipeng Li, Xiao Wan, Dong Fang, Jian Yin, Gianpaolo Gobbo, Yongpan Chen, Jian Ma, Shuhao Wen, Peiyu Zhang*, and Mingjun Yang*
Time：2021-06-04
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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free EnergiesJ. Chem. Theory Comput. 2021, 17, 6, 3710–3726Periodicals：Journal of Chemical Theory and Computation
Author：Journal of Chemical Theory and Computation
Time：2021-05-24
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Selecting a Stable Solid Form of Remdesivir Using Microcrystal Electron Diffraction and Crystal Structure PredictionRSC Adv., 2021,11, 17408-17412Periodicals：RSC Advances
Author：Sivakumar Sekharan, Xuetao Liu, Zhuocen Yang, Xiang Liu, Li Deng, Shigang Ruan, Yuriy Abramov, GuangXu Sun, Sizhu Lib, Tian Zhou, Baime Shi, Qun Zeng, Qiao Zeng, Chao Chang, Yingdi Jin and Xuekun Shi
Time：2021-05-12
