雷金平

雷金平

副教授

研究领域：计算机辅助与人工智能药物设计及靶标筛选、药物作用机制的量子力学/分子力学多尺度模拟、药物合成的量子化学计算等。

联系邮箱： leijp@mail.sysu.edu.cn

简单介绍

雷金平，bm11222宝马娱乐网站“百人计划”副教授，兼任青年教师专职辅导员。研究领域为计算药物化学及计算化学生物学，研究方向包括：人工智能与计算机辅助药物设计、药物作用机制的量子力学/分子力学多尺度模拟、药物合成的量子化学计算等。近些年在Proc. Natl. Acad. Sci. USA.、J. Am. Chem. Soc.和Angew. Chem. Int. Ed.、J. Med. Chem.、Eur. J. Med. Chem.、Sci China Chem 、J. Chem. Inf. Model等国际著名学术杂志发表相关多篇，授权了多项国家发明专利。担任了广东省高性能计算学会理事、广东省药理学会药物筛选与评价专业委员会委员，以及molecules客座编辑等。

教育经历

2005-2009，四川大学，化学，学士

2009-2014，南京大学，化学，博士

工作经历

2014，南方科技大学，化学系，助理工程师

2015-2019，香港科技大学，化学系，副研究员

2019至今，中山大学，bm11222宝马娱乐网站，副教授

科研项目

  1. 国家重点研发计划，支撑分子生成的新一代AI技术研发，2023年，项目骨干成员
  2. 粤港科技创新联合资助专题，靶向骨硬化素loop3的抗骨质疏松小分子抑制剂的研发，2023年，主持
  3. 广州市基础与应用基础研究项目，新型含咪唑环的抗肿瘤腺苷A2B受体拮抗剂的人工智能设计与研究，2021年，主持
  4. 国家自然科学基金青年项目，含“苯并[4,5]咪唑并[1,2-a]吡嗪-1-胺”骨架的腺苷A2A受体选择性拮抗剂的设计、合成及抗肿瘤活性研究，2020年，主持
  5. 国家自然科学基金重大研究项目，不对称多组分反应高效构建手性分子及活性评价，2020年，主要参与者
  6. 中山大学2020年度“三大”建设超算培育专项，抗肿瘤活性小分子化合物数据库及相关虚拟筛选云平台的建设与应用，2020年，主持
  7. 高校基本科研业务费-中山大学青年教师培育项目，新型含咪唑环的腺苷A2A受体拮抗剂的计算机辅助设计，2020年，主持
  8. 清远高新区特色载体建设项目，计算机辅助药物研发设计平台的建设与应用，2019年，主持+参与
  9. 中山大学“百人计划”启动项目，2019年，主持

代表性论著

  1. JunjieXie,Sheng Chen,Jinping Lei,*YuedongYang.*DiffDec:Structure-Aware Scaffold Decoration with an End-to-End Diffusion Model. J. Chem. Inf. Model, 2024, 64, 2554-2564.

  2. Hao Zhang,Jinchao Huang,Junjie Xie,Weifeng Huang,Yuedong Yang,Mingyuan Xu,*Jinping Lei,* Hongming Chen.*GRELinker:A Graph-based Generative Model for Molecular Linker Design with Reinforcement and Curriculum Learning. J. Chem. Inf. Model, 2024, 64, 666-676.

  3. Haoyang Liu#, Yifei Qin#, Zhangming Niu#，Mingyuan Xu, Jiaqiang Wu,Xianglu Xiao, Jinping Lei*, Ting Ran*, Hongming Chen.*How good are Current Pocket-Based 3D Generative Models?: The Benchmark Set and Evaluation of Protein Pocket-Based 3D Molecular Generative Models. J. Chem. Inf. Model, 2024, accepted.

  4. Sifan Yu#,*, Weifeng Huang#, Hao Zhang, Yinfeng Guo, Ge Zhang*, Jinping Lei.*Discovery of the small molecular inhibitors against sclerostin loop3 as potential Anti-Osteoporosis agents by structural based virtual screening and molecular design,Eur. J. Med.Chem., 2024, 271, 116414.

  5. Rui Qin, Hao Zhang, Weifeng Huang,Zhenglin Shao,Jinping Lei.*Deep Learning-based Design and Screening of Benzimidazole-pyrazine derivatives as Adenosine A2B Receptor Antagonists. J. Biomol. Struct. Dyn., 2024, DOI: 10.1080/07391102.2023.2295974.

  6. Kejue Wu†, Yinfeng Guo†, Tiefeng Xu, Weifeng Huang, Deyin Guo, Liu Cao, and Jinping Lei*. Structure-based virtual screening for MTase inhibitors of SARS-CoV-2 nsp14 and nsp16. Molecules., 2024, accepted

  7. Sujuan Guan, Tingting Hu, LiushanChen, Zheng Li, ZhenmingLin, Jinping Lei*, Juan Shen*. A novel PPARβ/FFA1 dual agonist Y8 promotes diabetic wound healing . EUR. J. PHARMACOL., 2023, 958, 175934

  8. Mingyuan Xu*，#, Weifeng Huang#, Min Xu, Jinping Lei*, Hongming Chen*. 3D conformational generative models for biological structures using graph information embedded relative coordinates. Molecules., 2023, 28, 321.

  9. Youhai Tan,# Lingxue Dai,# Weifeng Huang, Yinfeng Guo, Shuangjia Zheng, Jinping Lei, Hongming Chen,* Yuedong Yang.* DRlinker: Deep Reinforcement Learning for Optimization in Fragment Linking Design. J. Chem. Inf. Model, 2022, 62, 5907-5917.

  10. Shuhao Liu,# Wen Ding,# Weifeng Huang,# Zhijing Zhang,Yinfeng Guo,Qiyi Zhang, Linna Wu,Yukai Li, Rui Qin,Jiahao Li,Taoda Shi,* Xiaolei Zhang,* Jinping Lei,* Wenhao Hu*, Discovery of novel benzo[4,5]imidazo[1,2-a]pyrazin-1-amine-3-amide-one derivatives as anticancer human A2A adenosine receptor antagonists, J. Med.Chem., 2022, 65, 8933-8947.

  11. Jiale Dong,# Jing Xiao,# Jianyi Li,# Huan Yu, Qian Zhao, Qinglin Tang, Hui Chen, Han Liu, Kejue Wu, Jinping Lei, Rui Wang, and Xianxing Jiang*. Discovery and Design of Novel CyclicPeptides as Specific Inhibitors TargetingCCN2 and Disrupting CCN2/EGFR Interaction for Kidney Fibrosis Treatment. J. Med.Chem., 2023, 66, 8251-8266.

  12. Jingjing Huang, Yufei Chen, Yinfeng Guo, Ming Bao1, Kemiao Hong, Yuanqing Zhang, Wenhao Hu, Jinping Lei,*Yongqiang Liu,*Xinfang Xu.*Synthesis of dihydrofuran3one and 9,10phenanthrenequinone hybrid molecules and biological evaluation against colon cancer cells as selective Akt kinase inhibitors. Molecule diversity, 2022.

  13. G. Lakshma Reddy, Rupam Sarma, Shuhao Liu,Weifeng Huang,Jinping Lei,* Jiasheng Fu,* Wenhao Hu,*Design, synthesis and biological evaluation of novel scaffold benzo[4,5]imidazo [1,2-a]pyrazin-1-amine: towards adenosine A2A receptor (A2A AR) antagonist, Eur. J. Med.Chem., 2021, 210, 113040.

  14. Ming Bao, Jinzhou Chen, Chao Pei, Sujie Zhang,Jinping Lei,* Wenhao Hu,* Xinfang Xu,*Gold-catalyzed ketene dual functionalization and mechanistic in-sights: divergent synthesis of indenes and benzo[d]oxepines, Sci ChinaChem, 2021, 64, 778-787.

  15. Xiaowei Luo,*# Guodi Cai,#Yinfeng Guo,# Weifeng Huang, Chenghai Gao, Zhenhua Zhang, Humu Lu, Kai Liu, Jianghe Chen, Jinping Lei, Xuefeng Zhou,* Junjian Wang,* Yonghong Liu,*Exploring the Marine-Derived Ascochlorins as Novel hDHODH Inhibitors for Treatment of Triple-Negative Breast Cancer, J. Med.Chem., 2021, 64, 13918-13932.

  16. Lang Guo#, Xiaowei Luo#, Ping Yang#, Yanting Zhang, Jialuo Huang, Hong Wang,Yinfeng Guo, Weifeng Huang, Zhiqiang Chen, Shusheng Wang, Junjian Wang, Jinping Lei*, Songtao Xiang*, Yonghong Liu*, Ilicicolin A Exerts Antitumor Effect in Castration-Resistant Prostate Cancer Via Suppressing EZH2 Signaling Pathway, FRONTIERS IN PHARMACOLOGY, 2021, 12, 723729.

  17. Taylor R. Quinn, Olaf Wiest, Per-Ola Norrby, Xuhui Huang, Cynthia V. Stauffacher, Fu Kit Sheong, Wei Wang, Paul Helquist, Jinping Lei, Brandon E. Haines,Calvin N. Steussy, Microsecond Timescale MD Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues, Chem. Sci., 2021, 12, 6413-6418.

  18. Jing Zhang#, Hang Zou#, Jinping Lei#, Benzhao He, Xuewen He, Herman H. Y. Sung, Ryan T. K. Kwok, Jacky W. Y. Lam, Lei Zheng*, Ben Zhong Tang*, Multifunctional Au(I)-based AIEgens: Manipulating Molecular Structures and Boosting Specific Cancer Cell Imaging and Theranostics, Angew. Chem. Int. Ed., 2020, 59, 7097-7105.

  19. Yunjiao He#, Jinping Lei#, Xuehua Pan, Xuhui Huang*, Yanxiang Zhao*. The hydrolytic water molecule of Class A β-lactamase relies on the acyl-enzyme intermediate ES* for proper coordination and catalysis. Sci. Rep., 2020, 10, 10205.

  20. Kostiantyn O. Marichev,KanWang,NicoleGreco,KuiyongDong, JinzhouChen,JinpingLei*,Michael P. Doyle*,Strain-Induced Nucleophilic Ring Opening of Donor-Acceptor Cyclopropenes for Synthesis of Monosubstituted Succinic Acid Derivatives, Chemistry-A European Journal, 2020, 26, 1-9.

  21. Jianwei Zheng, Junfeng Wang, Qian Wang, Hongye Zou, Hong Wang, Zhenhua Zhang, Jianghe Chen, Qianqian Wang, Yueshan Zhao, Jing Lu, Xiaolei Zhang, Songtao Xiang, Haibin Wang, Jinping Lei, Hong-Wu Chen, Peiqing Liu*, Yonghong Liu*, Fanhai Han*, Junjian Wang*. Targeting castration-resistant prostate cancer with a novel RORg antagonist elaiophylin. ActaPharmaceutica Sinica B.2020, 10, 2313-2322.

  22. JinzhouChen,Shuhao Liu, Xinxin Lv, Kemiao Hong, JinpingLei,Xinfang Xu*,Wenhao Hu*,Blue Light-Promoted Formal [4+1]-Annulation of Diazoacetates with o-Aminoacetophenones: Synthesis of Polysubstituted Indolines and Computational Study, J. Org. Chem, 2020, 85, 13920-13928.

  23. Sifan Yu, Jinzhou Chen, Gengxin Liu, Jinping Lei, Wenhao Hu*, Huang Qiu*. A gold(I)-catalysed chemoselective three-component reaction between phenols, α-diazocarbonyl compounds and allenamides, Chem. Commun., 2020, 56, 1649-1652 

  24. Zefeng Zhu; Chun Chen; Jingxing Jiang; Qianzhong Zhang; Zhibo Du; Shuxian Wei; Xianheng Song; Jie Tang; Jinping Lei; Zhuofeng Ke; Yong Zou*. Synthesis and biological evaluation of Suffrutines A, B and their N-fused analogues, ORG. CHEM. FRONT., 2020, 7, 1122

  25. Jinping Lei, Gang Sheng, Peter Pak-Hang Cheung, Shenglong Wang, Yu Li, Xin Gao, Yingkai Zhang*, Yanli Wang*, Xuhui Huang*, Two Symmetric Arginine Residues Play Distinct Roles in Thermus thermophilus Argonaute DNA Guide Strand-mediated DNA Target Cleavage, Proc. Natl. Acad. Sci. USA, 2019, 116(3): 845-853

  26. Jinping Lei, Yanzi Zhou*, Daiqian Xie, Yingkai Zhang*, Mechanistic Insights into a Classic Wonder Drug-Aspirin, J. Am. Chem. Soc, 2015, 137(1): 70-73