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1. Li, Fenglei*; Hu, Qiaoyu; Zhang, Xianglei; Sun, Renhong; Liu, Zhuanghua; Wu, Sanan; Tian, Siyuan; Ma, Xinyue; Dai, Zhizhuo; Yang, Xiaobao^#; Gao, Shenghua^#; Bai, Fang^#.DeepPROTACs is a deep learning-based targeted degradation predictor for PROTACs.NATURE COMMUNICATIONS. 21 Nov 2022. 13(1).

2. Li, Jian*; Sun, Jina; Zhang, Xianglei; Zhang, Ruxue; Wang, Qian; Wang, Lin; Zhang, Leike; Xie, Xiong; Li, Chunpu; Zhou, Yu; Wang, Jiang; Xiao, Gengfu^#; Bai, Fang^#; Liu, Hong^#.Synthesis of maleimide-braced peptide macrocycles and their potential anti-SARS-CoV-2 mechanisms.CHEMICAL COMMUNICATIONS. 01 Dec 2022.

3. Wang, Qian^#*; Wang, Lin; Zhang, Yumin; Zhang, XiangLei; Zhang, Leike; Shang, Weijuan^#; Bai, Fang^#.Probing the Allosteric Inhibition Mechanism of a Spike Protein Using Molecular Dynamics Simulations and Active Compound Identifications.JOURNAL OF MEDICINAL CHEMISTRY. 24 Feb 2022. 65(4).

4. Li, Shiwei*; Wu, Sanan; Wang, Lin; Li, Fenglei; Jiang, Hualiang; Bai, Fang^#.Recent advances in predicting protein–protein interactions with the aid of artificial intelligence algorithms.CURRENT OPINION IN STRUCTURAL BIOLOGY. Apr 2022. 73.

5. Karmi, Ola*; Marjault, Henri-Baptiste; Bai, Fang; Roy, Susmita; Sohn, Yang-Sung; Yahana, Merav Darash; Morcos, Faruck; Ioannidis, Konstantinos; Nahmias, Yaakov; Jennings, Patricia A.; Mittler, Ron; Onuchic, Jose N.^#; Nechushtai, Rachel^#.A VDAC1-mediated NEET protein chain transfers [2Fe-2S] clusters between the mitochondria and the cytosol and impacts mitochondrial dynamics.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 15 Feb 2022. 119(7).

6. Han, Qi-lei*; Zhang, Xiang-lei; Ren, Peng-xuan; Mei, Liang-he; Lin, Wei-hong; Wang, Lin; Cao, Yu; Li, Kai^#; Bai, Fang^#.Discovery, evaluation and mechanism study of WDR5-targeted small molecular inhibitors for neuroblastoma.ACTA PHARMACOLOGICA SINICA. Oct 2022.

7. Ren, Peng-xuan*; Shang, Wei-juan*; Yin, Wan-chao*; Ge, Huan*; Wang, Lin*; Zhang, Xiang-lei; Li, Bing-qian; Li, Hong-lin; Xu, Ye-chun; Xu, Eric H.; Jiang, Hua-liang; Zhu, Li-li^#; Zhang, Lei-ke^#; Bai, Fang^#.A multi-targeting drug design strategy for identifying potent anti-SARS-CoV-2 inhibitors.ACTA PHARMACOLOGICA SINICA. Feb 2022.

8. Wang, Lin*; Wu, Yan*; Yao, Sheng*; Ge, Huan*; Zhu, Ya; Chen, Kun; Chen, Wen-zhang; Zhang, Yi; Zhu, Wei; Wang, Hong-yang; Guo, Yu; Ma, Pei-xiang; Ren, Peng-xuan; Zhang, Xiang-lei; Li, Hui-qiong; Ali, Mohammad A.; Xu, Wen-qing; Jiang, Hua-liang; Zhang, Lei-ke^#; Zhu, Li-li^#; Ye, Yang^#; Shang, Wei-juan^#; Bai, Fang^#.Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein.ACTA PHARMACOLOGICA SINICA. Apr 2022.

9. Wang, Lin*; Li, Feng-lei; Ma, Xin-yue; Cang, Yong; Bai, Fang^#.PPI-Miner: A Structure and Sequence Motif Co-Driven Protein-Protein Interaction Mining and Modeling Computational Method.JOURNAL OF CHEMICAL INFORMATION AND MODELING. 01 Nov 2022.

10. Bai, Fang*; Liu, Kangdong*; Li, Huiliang*; Wang, Jiawei; Zhu, Junsheng; Hao, Pei; Zhu, Lili; Zhang, Shoude; Shan, Lei; Ma, Weiya; Bode, Ann M.; Zhang, Weidong^#; Li, Honglin^#; Dong, Zigang^#.Veratramine modulates AP-1-dependent gene transcription by directly binding to programmable DNA.NUCLEIC ACIDS RESEARCH. 2018. 46(2):546-557.

11. Iosub-Amir, Anat*; Bai, Fang*; Sohn, Yang-Sung; Song, Luhua; Tamir, Sagi; Marjault, Henri-Baptiste; Mayer, Guy; Karmi, Ola; Jennings, Patricia A.; Mittler, Ron; Onuchic, Jose N.^#; Friedler, Assaf^#; Nechushtai, Rachel^#.The anti-apoptotic proteins NAF-1 and iASPP interact to drive apoptosis in cancer cells.CHEMICAL SCIENCE. 2019. 10(3):665-673.

12. Bai, Fang*; Pi, Xiaoping*; Li, Ping; Zhou, Pingzheng; Yang, Huaiyu; Wang, Xicheng; Li, Min; Gao, Zhaobing^#; Jiang, Hualiang^#.A Statistical Thermodynamic Model for Ligands Interacting With Ion Channels: Theoretical Model and Experimental Validation of the KCNQ2 Channel.FRONTIERS IN PHARMACOLOGY. 2018. 9.

13. Bai, Fang*; Morcos, Faruck; Cheng, Ryan R.; Jiang, Hualiang^#; Onuchic, Jose N.^#.Elucidating the druggable interface of protein-protein interactions using fragment docking and coevolutionary analysis.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(50):8051-8058.

14. Bai, Fang*; Morcos, Faruck*; Sohn, Yang-Sung; Darash-Yahana, Merav; Rezende, Celso O.; Lipper, Colin H.; Paddock, Mark L.; Song, Luhua; Luo, Yuting; Holt, Sarah H.; Tamir, Sagi; Theodorakis, Emmanuel A.; Jennings, Patricia A.^#; Onuchic, Jose N.^#; Mittler, Ron^#; Nechushtai, Rachel^#.The Fe-S cluster-containing NEET proteins mitoNEET and NAF-1 as chemotherapeutic targets in breast cancer.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2015. 112(12):3698-3703.

15. Bai, Fang*; Liao, Sha*; Gu, Junfeng; Jiang, Hualiang; Wang, Xicheng; Li, Honglin^#.An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy.JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2015. 55(4):833-847.

16. Bai, Fang*; Xu, Yechun; Chen, Jing; Liu, Qiufeng; Gu, Junfeng; Wang, Xicheng; Ma, Jianpeng; Li, Honglin^#; Onuchic, Jose N.^#; Jiang, Hualiang^#.Free energy landscape for the binding process of Huperzine A to acetylcholinesterase.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2013. 110(11):4273-4278.

17. Bai, Fang*; Liu, Hongyan*; Tong, Linjiang; Zhou, Wei; Liu, Li; Zhao, Zhenjiang; Liu, Xiaofeng; Jiang, Hualiang; Wang, Xicheng^#; Xie, Hua^#; Li, Honglin^#.Discovery of novel selective inhibitors for EGFR-T790M/L858R.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS. 2012. 22(3):1365-1370.

18. Bai, Fang*; Liu, Xiaofeng; Li, Jiabo; Zhang, Haoyun; Jiang, Hualiang; Wang, Xicheng^#; Li, Honglin^#.Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods.BMC BIOINFORMATICS. 2010. 11.

19. Jin, Zhenming*; Du, Xiaoyu*; Xu, Yechun*; Deng, Yongqiang*; Liu, Meiqin*; Zhao, Yao; Zhang, Bing; Li, Xiaofeng; Zhang, Leike; Peng, Chao; Duan, Yinkai; Yu, Jing; Wang, Lin; Yang, Kailin; Liu, Fengjiang; Jiang, Rendi; Yang, Xinglou; You, Tian; Liu, Xiaoce; Yang, Xiuna; Bai, Fang; Liu, Hong; Liu, Xiang; Guddat, Luke W.; Xu, Wenqing; Xiao, Gengfu; Qin, Chengfeng; Shi, Zhengli; Jiang, Hualiang^#; Rao, Zihe^#; Yang, Haitao^#.Structure of M-pro from SARS-CoV-2 and discovery of its inhibitors.NATURE. 09 Apr 2020. 582(7811):289–293.

20. Lipper, Colin H.*; Stofleth, Jason T.*; Bai, Fang; Sohn, Yang-Sung; Roy, Susmita; Mittler, Ron; Nechushtai, Rachel; Onuchic, Jose N.^#; Jennings, Patricia A.^#.Redox-dependent gating of VDAC by mitoNEET.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2019. 116(40):19924-19929.

21. Dai, Wenhao*; Zhang, Bing*; Jiang, Xia-Ming*; Su, Haixia*; Li, Jian; Zhao, Yao; Xie, Xiong; Jin, Zhenming; Peng, Jingjing; Liu, Fengjiang; Li, Chunpu; Li, You; Bai, Fang; Wang, Haofeng; Cheng, Xi; Cen, Xiaobo; Hu, Shulei; Yang, Xiuna; Wang, Jiang; Liu, Xiang; Xiao, Gengfu; Jiang, Hualiang; Rao, Zihe; Zhang, Lei-Ke^#; Xu, Yechun^#; Yang, Haitao^#; Liu, Hong^#.Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.SCIENCE. 19 Jun 2020. 368(6497):1331-1335.

22. Wang, Haofeng*; Xiao, Yunjie; Chen, Xia; Zhang, Mengwen; Sun, Guangxin; Wang, Feng; Wang, Lin; Zhang, Hanxiao; Zhang, Xiaoyu; Yang, Xin; Li, Wenling; Wei, Yi; Yao, Deqiang; Zhang, Bing; Li, Jun; Cui, Wen; Wang, Fenghua; Chen, Cheng; Shen, Wei; Su, Dan; Bai, Fang; Huang, Jinhai; Ye, Sheng; Zhang, Lei; Ji, Xiaoyun; Wang, Wei; Wang, Zefang; Hochstrasser, Mark; Yang, Haitao.Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.NATURE COMMUNICATIONS. 25 Mar 2022. 13(1):1608.

23. Zhou, Zhongneng*; Chen, Zijing; Kang, Xiu-Wen; Zhou, Yalin; Wang, Bingyao; Tang, Siwei; Zou, Shuhua; Zhang, Yifei; Hu, Qiaoyu; Bai, Fang; Ding, Bei^#; Zhong, Dongping^#.The nature of proton-coupled electron transfer in a blue light using flavin domain.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 28 Jun 2022. 119(26).

24. Bai, Fang^#*; Jiang, Hualiang.Computationally Elucidating the Binding Kinetics for Different AChE Inhibitors to Access the Rationale for Improving the Drug Efficacy.JOURNAL OF PHYSICAL CHEMISTRY B. Sep 2022.

25. Liu, Haixia*; Mi, Qianglong; Ding, Xinyu; Lin, Chencen; Liu, Linyi; Ren, Chaowei; Shen, Shu Ting; Shao, Yu Bao; Chen, Jinju; Zhou, Yongqi; Ji, Liting; Zhang, Heqiao; Bai, Fang^#; Yang, Xiaobao^#; Yin, Qianqian^#; Jiang, Biao^#.Discovery and characterization of novel potent BCR-ABL degraders by conjugating allosteric inhibitor.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 15 Dec 2022. 244.

26. Tan, Zheqiong*; Xiao, Lanbo*; Tang, Min*; Bai, Fang; Li, Jiangjiang; Li, Liling; Shi, Feng; Li, Namei; Li, Yueshuo; Du, Qianqian; Lu, Jingchen; Weng, Xinxian; Yi, Wei; Zhang, Hanwen; Fan, Jia; Zhou, Jian; Gao, Qiang; Onuchic, Jose N.; Bode, Ann M.; Luo, Xiangjian^#; Cao, Ya^#.Targeting CPT1A-mediated fatty acid oxidation sensitizes nasopharyngeal carcinoma to radiation therapy.THERANOSTICS. 2018. 8(9):2329-2347.

27. Yim, Kendrick H.*; Prince, Thomas L.; Qu, Shiwei; Bai, Fang; Jennings, Patricia A.; Onuchic, Jose N.; Theodorakis, Emmanuel A.*; Neckers, Leonard^#*.Gambogic acid identifies an isoform-specific druggable pocket in the middle domain of Hsp90 beta.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(33):4801-4809.

28. Darash-Yahana, Merav*; Pozniak, Yair*; Lu, Mingyang*; Sohn, Yang-Sung; Karmi, Ola; Tamir, Sagi; Bai, Fang; Song, Luhua; Jennings, Patricia A.; Pikarsky, Eli; Geiger, Tamar; Onuchic, Jose N.^#; Mittler, Ron^#; Nechushtai, Rachel^#.Breast cancer tumorigenicity is dependent on high expression levels of NAF-1 and the lability of its Fe-S clusters.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 2016. 113(39):10890-10895.

29. Wang, Chong*; Jiang, Yi; Ma, Jinming; Wu, Huixian; Wacker, Daniel; Katritch, Vsevolod; Han, Gye Won; Liu, Wei; Huang, Xi-Ping; Vardy, Eyal; McCorvy, John D.; Gao, Xiang; Zhou, X. Edward; Melcher, Karsten; Zhang, Chenghai; Bai, Fang; Yang, Huaiyu; Yang, Linlin; Jiang, Hualiang; Roth, Bryan L.; Cherezov, Vadim; Stevens, Raymond C.^#; Xu, H. Eric^#.Structural Basis for Molecular Recognition at Serotonin Receptors.SCIENCE. 2013. 340(6132):610-614.

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