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Uncertainty Distribution of Crystal Structure PredictionAdvances in Neural Information Processing Systems 35, AI for Science Workshop期刊：Crystal Growth & Design
作者：Yuriy Abramov, Bochen Li et al.
时间：2021-08-30
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Virtual Coformer Screening by a Combined Machine Learning and Physics-based ApproachCrystEngComm, 2021,23, 6039-6044期刊：CrystEngComm
作者：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
时间：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, 2720–2732期刊：Journal of Chemical Information and Modeling
作者：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*
时间：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, 3710–3726期刊：Journal of Chemical Theory and Computation
作者：Journal of Chemical Theory and Computation
时间：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, 17408-17412期刊：RSC Advances
作者：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
时间：2021-05-12
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Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization SeriesJournal of Chemical Information and Modeling 2021, 61, 3, 1412-1426 (Pharmaceutical Modeling)期刊：Journal of Chemical Information and Modeling ichard S. Hong, Alessandra Mattei, Ahmad Y. Sheikh,* Rajni Miglani Bhardwaj, Michael A. Bellucci, Keith F. McDaniel, M. Olivia Pierce, Guangxu Sun, Sizhu Li, Lingle Wang, Sayan Mondal, Jianguo Ji, and Thomas B
作者：ichard S. Hong, Alessandra Mattei, Ahmad Y. Sheikh,* Rajni Miglani Bhardwaj, Michael A. Bellucci, Keith F. McDaniel, M. Olivia Pierce, Guangxu Sun, Sizhu Li, Lingle Wang, Sayan Mondal, Jianguo Ji, and Thomas B. Borchardt
时间：2021-03-04
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