1.    Chen J, Liu N, Huang Y, Wang Y, Sun Y, Wu Q, Li D, Gao S, Wang HW*, Huang N*, Qi X*, Wang X*.  Structure of PDE3A-SLFN12 complex and structure-based design for a potent apoptosis inducer of tumor cells. Nat Commun. 2021 Oct 27;12(1):6204.

2.      Li G, Zhang W, Xie Y, Li Y, Cao R, Zheng G, Huang N*, Zhou Y*. Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J Chem Inf Model. 2020, 22;60(6):3287-3294.

3.   Jincai Yang, Cheng Shen, Niu Huang. Predicting or Pretending: Artificial Intelligence for Protein-Ligand Interactions Lack of Sufficiently Large and Unbiased Datasets. Front Pharmacol. 2020 Feb 25;11:69.

4.     Yuanxun Wang, Qiuyu Fu, Yu Zhou, Yunfei Du, Niu Huang. Replacement of Protein Binding-Site Waters Contributes to Favorable Halogen Bond Interactions. J. Chem. Inf. Model. 2019, 59:3136-43.

5.     Shiming Peng, Wen Xiao, Dapeng Ju, Baofa Sun, Nannan Hou, Qianlan Liu, Yanli Wang, Haijiao Zhao, Chunchun Gao, Song Zhang, Ran Cao, Pengfei Li, Huanwei Huang, Yongfen Ma, Yankai Wang, Weiyi Lai, Zhixiong Ma, Wei Zhang, Song Huang, Hailin Wang, Zhiyuan Zhang, Liping Zhao, Tao Cai, Yong-Liang Zhao, Fengchao Wang, Yongzhan Nie, Gang Zhi, Yun-Gui Yang*, Eric Erquan Zhang*, Niu Huang*. Identification of Entacapone as a Chemical Inhibitor of FTO Mediating Metabolic Regulation through FOXO1. Sci. Transl. Med. 2019, 11(488): eaau7116.

6.     Yu Zhou, Yuanxun Wang, Pengfei Li, Xi-Ping Huang, Xiangbin Qi, Yunfei Du*, Niu Huang*. Exploring Halogen Bonds in 5-Hydroxytryptamine-2B Receptor-Ligand Interactions. ACS Med. Chem. Lett. 2018, 9:1019-24.

7.     Yanli Wang, Yuze Sun, Ran Cao, Dan Liu, Yuting Xie, Li Li, Xiangbing Qi*, Niu Huang*. In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J. Med. Chem. 2017, 60:8552-64.

8.     Yu Zhou, Jing Ma, Xinyu Lin, Xiping Huang, Kaichun Wu and Niu Huang. Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B-Receptor Antagonists for the Treatment of Irritable Bowel Syndrome. J. Med. Chem. 2016, 59:707-20.

9.     Yu Zhou, Chao Wu, Lifeng Zhao and Niu Huang. Exploring the early stages of the pH-induced conformational change of influenza hemagglutinin. Proteins. 2014, 82:2412-28.

10.     Hanzi Sun, Lifeng Zhao, Shiming Peng and Niu Huang. Incorporating Replacement Free Energy of Binding-site Waters in Molecular Docking. Proteins. 2014, 82:1765-76.

11.     Xiaobo Wan, Yue Ma, Christopher L. McClendon, Lily Jun-shen Huang* and Niu Huang*. Ab Initio Modeling and Experimental Assessment of Janus Kinase 2 (JAK2) Kinase-Pseudokinase Complex Structure. PLoS Comp. Biol. 2013, 9: e1003022.

12.  Xiaobo Wan, Wei Zhang, Li Li, Yuting Xie, Wei Li and Niu Huang. A New Target for An Old Drug: Identifying Mitoxantrone as a Nanomolar Inhibitor of PIM1 Kinase via Kinome-wide Selectivity Modeling. J. Med. Chem. 2013, 56:2619-29.

13.  Ran Cao, Minyu Liu, Min Yin, Quanhai Liu, Yanli Wang* and Niu Huang*. Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical Virtual Screening. J. Chem. Inf. Model. 2012, 52:2730-40.

14.  Xingyu Lin, Xiping Huang, Gang Chen, Ryan Whaley, Shiming Peng, Yanli Wang, Guoliang Zhang, Shaohui Wang, Xiang Wang, Brian Roth and Niu Huang. Life Beyond Kinases: Structure-Based Discovery of Sorafenib as Nanomolar Antagonist of 5-HT Receptors. J. Med. Chem. 2012, 55:5749-59.

15.  Niu Huang and Brian Shoichet. Exploring Ordered Waters in Molecular Docking. J. Med. Chem. 2008, 51:4862-4865

16.  Niu Huang, John Irwin and Brian Shoichet. Benchmarking Sets for Molecular Docking. J. Med. Chem. 2006, 49: 6789-6801.

17. Niu Huang, Chakrapani Kalyanaraman, John Irwin, Matthew P. Jacobson. Physics-based Scoring of Protein-ligand Complexes: Enrichment of known inhibitors in Large-Scale Virtual Screening. J. Chem. Inf. Model. 2006, 46: 243-253.