李洪林  教授，博士生导师，上海市新药设计重点实验室主任

国家杰出青年科学基金获得者

国家优秀青年科学基金获得者

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电话/传真: +86-21-64250213 
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地址: 实验十八楼527室 
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E-mail: hlli(at)ecust.edu.cn
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个人简介
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实验室介绍（详见实验室主页）
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李洪林实验室主要进行靶标识别和药物发现的计算方法及其应用的交叉学科研究。

    针对药物研发的上游中存在的科学问题及难点问题，实验室主要从事药物设计、计算生物学及药物信息学等方面研究，重点开展靶标识别及药物发现相关基础研究工作。本实验室以方法的发展为主线，通过发展方法促进药物发现，以药物发现带动方法发展，验证方法的可靠性和实用性，建立靶标--药物发现一体化研究技术平台。

   目前实验室研究方向主要包括：化学信息学、分子对接、打分函数、药效团方法、药物结合动力学、优化方法和高性能计算等新方法的发展，并将所发展的方法应用于实际的药物发现工作；此外，通过本实验室发展反向对接、反向药效团匹配、多向药理学等靶标预测方法，开展传统药用植物来源的天然产物靶标确证研究。

    实验室成员来自不同的学科，从事理论、计算、实验相结合的交叉学科研究。实验室包括计算药物化学组、合成药物化学组及分子/结构生物学组，现已建立知识/年龄结构合理、富于创新的多学科融合的研究团队；团队包括合成药物化学（赵振江副教授）、计算机辅助药物设计（李诗良特聘副研究员）、结构生物学（朱丽丽副教授）、药理学（陈卓副研究员）领域的专业人才，现有教授2 名、副教授3名、讲师1名、博士后1名。

    实验室研究内容涉及药物研发的临床前研究各阶段，即“靶标识别→靶标确证→药物设计→化学合成→生物测试→药物作用机制研究→候选药物→药理/药效学评价”。通过本实验室组内及与其他实验室合作，加强与分子/细胞/结构生物学、药理学、计算机科学等多学科交叉融合，并综合利用上述各种技术，团队各小组协作加快研究速度，发现具有体内/外活性的候选药物，进而完成化合物药理学评价及作用机制的功能确证。

�实验室具体研究领域包括：

1)   药物设计、计算生物学和化学信息学的新方法发展；

2)   针对肿瘤、炎症及疟疾等疾病靶标开展实际的药物发现；

3)   结合计算及实验方法开展先导化合物优化及临床前研究；

4)   药物靶标预测方法及网络/多向药理学方法和平台的建立；

5)   计算及生物学手段开展天然产物的靶标识别及实验验证；

6)   通过计算生物学和结构生物学等手段开展药物-靶标作用机理研究。

 实验室招生专业：

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1. 药学（包括药物化学、药物设计、药物合成、结构生物学）

2. 计算机科学与工程（计算机应用技术）

实验室代表性论文(更多见实验室主页)
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1.Fang Bai, Kangdong Liu, Huiliang Li, Jiawei Wang, Junsheng Zhu, Pei Hao, Lili Zhu, Shoude Zhang, Lei Shan, Weiya Ma, Ann M. Bode, Weidong Zhang*, Honglin Li*, Zigang Dong*. Veratramine modulates AP-1-dependent gene transcription by directly binding to programmable DNA. Nucleic Acids Res., 2018. 46(2) : 546-557

2.Wei xiao, Zenghui He, Meijian Sun, Shiliang Li, Honglin Li*. Statistical Analysis, Investigation and Prediction of the Water Positions in the Binding Sites of Proteins. J. Chem. Inf. Model., 2017. 57(7) : 1517-1528

3.Xia Wang, Yihang Shen, Shiwei Wang, Shiliang Li, Weilin Zhang, Xiaofeng Liu, Luhua Lai, Jianfeng Pei*, Honglin Li*. PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database.Nucleic Acids Res., 2017. 45: W356-W360

4.Guozhen Wu, Lili Zhu, Xing Yuan, Hao chen, Rui Xiong, Shoude Zhang, Hao Cheng, Yunheng Shen, Huazhang An, Tiejun Li, Honglin Li*, Weidong Zhang*. Britanin ameliorates cerebral ischemia–reperfusion injury by inducing the Nrf2 protective pathway. Antioxid. Redox Signal., 2017. 27(11) : 754-768

5.Qiao Li, Lina Quan, Jiankun Lyu, Zenghui He, Xia Wang, Jiajia Meng, Zhenjiang Zhao, Lili Zhu*, Xiaofeng Liu*, Honglin Li*. Discovery of peptide inhibitors targeting human programmed death 1 (PD-1) receptor. Oncotarget, 2016. 7 : 64967-64976

6.Shiliang Li, Hongling Xu, Shichao Cui, Fangshu Wu, Youli Zhang, Ming-Bo Su, Yinghui Gong, Shaobing Qiu, Qian Jiao, Chun Qin, Jiwei Shan, Ming Zhang, Jiawei Wang, Qiao Yin, Minghao Xu, Xiaofeng Liu, Rui Wang, Lili Zhu, Jia Li, Yufang Xu, Hualiang Jiang, Zhenjiang Zhao*, Jing-Ya Li*, Honglin Li*. Discovery and Rational Design of Natural Product-Derived 2-phenyl-3,4-dihydro-2H-benzo[f]chromen-3-amine Analogs as Novel and Potent Dipeptidyl Peptidase-4 (DPP-4) Inhibitors for the Treatment of Type 2 Diabetes . J. Med. Chem., 2016. 59 : 6772-6790

7.Yongjia Hao, Xia Wang, Tao Zhang, Deheng Sun, Yi Tong, Yuqiong Xu, Haiyang Chen, Linjiang Tong, Lili Zhu, Zhenjiang Zhao, Zhuo Chen, Jian Ding, Hua Xie*, Yufang Xu*, Honglin Li*. Discovery and Structural Optimization of N5-Substituted 6,7-dioxo-6,7-dihydropteridines as Potent and Selective Epidermal Growth Factor Receptor (EGFR) Inhibitors Against L858R/T790M Resistance Mutation . J. Med. Chem., 2016. 59 : 7111-7124

8.Deheng Sun, Yu Yang, Jiankun Lyu, Wei Zhou, Wenlin Song, Zhenjiang Zhao, Zhuo Chen*, Yufang Xu*, Honglin Li*. Discovery and Rational Design of Pteridin-7(8H)-one-Based Inhibitors Targeting FMS-like Tyrosine Kinase 3 (FLT3) and Its Mutants. J. Med. Chem., 2016. 59 : 6187-6200

9.Fang Bai, Yechun Xu, Jing Chen, Qiufeng Liu, Junfeng Gu, Xicheng Wang, Jianpeng Ma, Honglin Li*, José N. Onuchic*, and Hualiang Jiang*. Free energy landscape for binding process of Huperzine A to acetylcholinesterase. PNAS. 2013, 110(11) : 4273-4278.

10.Wei Zhou, Xiaofeng Liu, Zhengchao Tu, Lianwen Zhang, Xin Ku, Fang Bai, zhenjiang zhao, Yufang Xu*, Ke Ding*, and Honglin Li*. Discovery of pteridin-7(8H)-one-based Irreversible Inhibitors targeting Epidermal Growth Factor Receptor (EGFR) Kinase T790M/L858R mutant. J. Med. Chem., 2013, 56, 7821−7837.

11.Minghao Xu, Junsheng Zhu, Yanyan Diao, Hongchang Zhou, Xiaoli Ren, Deheng Sun, Jin Huang, Dongmei Han, Zhenjiang Zhao, Lili Zhu*, Yufang Xu*, Honglin Li*. Novel Selective and Potent Inhibitors of Malaria Parasite Dihydroorotate Dehydrogenase: Discovery and Optimization of Dihydrothiophenone Derivatives. J. Med. Chem., 2013, 56, 7911−7924.

12.Yanyan Diao, Weiqiang Lu, Huangtao Jin, Junsheng Zhu, Le Han, Minghao Xu, Rui Gao, Xu Shen, Zhenjiang Zhao, Xiaofeng Liu, Yufang Xu, Jin Huang, and Honglin Li*. Discovery of Diverse Human Dihydroorotate Dehydrogenase Inhibitors as Immunosuppressive Agents by Structure-Based Virtual Screening. J. Med. Chem., 2012, 55, 8341−8349.

13.Xiaofeng Liu, Hualiang Jiang, Honglin Li*. SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening. J. Chem. Inf. Model., 2011, 51 (9), 2372–2385.

14.Weiqiang Lu, Xiaofeng Liu, Xianwen Cao, Mengzhu Xue, Kangdong Liu*, Zhenjiang Zhao, Xu Shen, Hualiang Jiang, Yufang Xu, Jin Huang*, and Honglin Li*. SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 2. Prospective Case Study in the Discovery of Diverse p90 Ribosomal S6 Protein Kinase 2 Inhibitors to Suppress Cell Migration. J. Med. Chem., 2011, 54, 3564–3574.

15.Li Liu, Xiaofeng Liu, Jiayu Gong, Hualiang Jiang, and Honglin Li*. Accelerating All-Atom Normal Mode Analysis with Graphics Processing Unit.J. Chem. Theory Comput., 2011, 7 (6), 1595-1603.

16.Xiaofeng Liu, Sisheng Ouyang, Biao Yu, Yabo Liu, Kai Huang, Jiayu Gong, Siyuan Zheng, Zhihua Li, Honglin Li*, Hualiang Jiang. PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach. Nucl. Acids Res. 2010, 38: W609–W614.

17.Xiaofeng Liu, Hua Xie*, Cheng Luo, Linjiang Tong, Yi Wang, Ting Peng, Jian Ding, Hualiang Jiang and Honglin Li*. Discovery and SAR of Thiazolidine-2,4-dione Analogues as Insulin-like Growth Factor-1 Receptor (IGF-1R) Inhibitors via Hierarchical Virtual Screening. J. Med. Chem. 2010, 53 (6): 2661–2665.

18.Honglin Li, Jin Huang, Lili Chen, Jin Zhu, Xu Shen, Jian Li, Rolf Hilgenfeld, Hualiang Jiang. Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening, J. Med. Chem. 2009, 52, 4936–4940.

19.Zhenting Gao, Honglin Li*, Hailei Zhang, Xiaofeng Liu, Ling Kang, Xiaomin Luo, Weiliang Zhu, Kaixian Chen, Xicheng Wang* & Hualiang Jiang*. PDTD: a web-accessible protein database for drug target identification. BMC Bioinformatics 2008, 9:104.

20.Honglin Li, Zhenting. Gao, Ling, Kang, Hailei Zhang, Kun Yang, Xiaomin Luo, Kaixian Chen, Jianhua Shen, Xicheng Wang* & Hualiang Jiang*. TarFisDock: a web server for identifying drug targets with docking approach. Nucl. Acids Res. 2006, 34: W219-W224.