药学
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郑明月

姓 名 郑明月 性 别 职 称 研究员
学 历 博士 电 话 86-21-68077843 传 真
电子邮件 myzheng@simm.ac.cn 个人主页 主页链接 专家类别 研究员组长
职 务 课题组长
通讯地址 上海市浦东新区祖冲之路555号
个人简介

中国科学院上海药物研究所研究员、博士生导师、课题组长;国科大杭州高等研究院药物科学与技术学院,南京中医药大学人工智能和信息学院兼职导师。

 

教育经历: 

2001/09-2006/06,中国科学院上海药物研究所,药物设计学,博士

1997/09-2001/07,中国海洋大学,药物化学系,学士

工作经历
  • 中国科学院上海药物研究所,药物发现与设计中心,研究员
     
     
     
  • 中国科学院上海药物研究所,药物发现与设计中心,副研究员
     
     
     
  • 中国科学院上海药物研究所,药物发现与设计中心,助理研究员
     
     
     
研究方向

基于人工智能和大数据的药物设计技术开发,包括生物医疗大数据挖掘方法、人工智能精准药物设计、新靶标以及新候选药物的发现等。研究兴趣包括:

1. 药物设计与发现 

2. 人工智能与机器学习

3. 化学信息学和计算化学

4. 生物信息学

科研项目
    目前主持自然科学基金面上项目,作为课题负责人参与科学院个性化药物先导专项,国家新药创制重大专项和国家重点研发计划等项目。 
科研成果
近年来,Immunity、Trends Pharmacol Sci、NAR、J Med Chem等杂志发表SCI论文100余篇;申请发明专利和软件著作权20项。研究团队在“多靶点药物设计”Dream Challenge算法挑战赛获得冠军,在化学结构图像到文本的“分子翻译”Kaggle算法挑战赛中获得冠军;“基于大数据和人工智能的药物设计前沿技术”入选了中国科协发布的 2020 年度“科创中国”先导技术榜单。
 
荣誉获奖
    入选中科院青年创新促进会会员,腾讯 AI Lab 犀牛鸟专项研究计划;获得中国药学会施维雅青年药物化学奖,赛诺菲-中科院上海生科院优秀青年人才奖,上海市人才发展资金,药明康德生命化学研究奖等奖励和荣誉。
     
代表论著
    1.Feisheng, Zhong; Xiaolong, Wu; Ruirui, Yang; Xutong, Li; Dingyan, Wang; Zunyun, Fu; Xiaohong, Liu; XiaoZhe, Wan; Tianbiao, Yang; Zisheng, Fan; Yinghui, Zhang; Xiaomin, Luo; Kaixian, Chen; Sulin, Zhang*; Hualiang, Jiang*; & Mingyue, Zheng*. Drug target inference by mining transcriptional data using a novel graph convolutional network framework. Protein & Cell, 2022, 13, 281–301.
    2.Xiaoqin, Tan; Chunpu, Li; Ruirui, Yang; Sen, Zhao; Fei, Li; Xutong, Li; Lifan, Chen; Xiaozhe, Wan; Xiaohong, Liu; Tianbiao, Yang; Xiaochu, Tong; Tingyang, Xu; Rongrong, Cui; Hualiang, Jiang; Sulin, Zhang*; Hong, Liu*; and Mingyue, Zheng* Discovery of Pyrazolo[3,4- d ]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation. J. Med. Chem. 2022, 65, 1, 103–119
    3.Wang, Yan; Fu, Zunyun; Li, Xutong; Liang, Yinming; Pei, Siyu; Hao,Shumeng; Zhu, Qingchen; Yu, Tao; Pei, Yifei; Yuan, Jia; Ye, Jialin; Fu,Jiemeng; Xu, Jing; Hong, Jin; Yang, Ruirui; Hou, Hui; Huang, Xinfang; Peng,Chao; Zheng, Mingyue*; Xiao, Yichuan*; Cytoplasmic DNA sensing by KU complex in aged CD4+ T cell potentiates T cell activation and agingrelated autoimmune inflammation, Immunity, 2021, 54: 1-16.
    4.Yang, Tianbiao; Li, Zhaojun; Chen, Yingjia; Feng, Dan; Wang, Guangchao; Fu, Zunyun; Ding, Xiaoyu; Tan, Xiaoqin; Zhao, Jihui; Luo, Xiaomin; Chen, Kaixian ; Jiang, Hualiang*; Zheng, Mingyue*. DrugSpaceX: A large screenable and synthetically tractable database extending drug space. Nucleic Acids Research. 2021, 49, D1, D1170–D1178.
    5.Xiaochu, Tong; Xiaohong, Liu; Xiaoqin, Tan; Xutong, Li; Jiaxin, Jiang; Zhaoping, Xiong; Tingyang, Xu; Hualiang, Jiang*; Nan, Qiao*; and Mingyue, Zheng*. Generative Models for De Novo Drug Design. J. Med. Chem. 2021, 64, 19, 14011–14027.
    6.Xiaoyu, Ding; Rongrong, Cui; Jie, Yu; Tiantian, Liu; Tingfei, Zhu; Dingyan, Wang; Jie, Chang; Zisheng, Fan; Xiaomeng, Liu; Kaixian, Chen; Hualiang, Jiang; Xutong, Li*; Xiaomin, Luo*; and Mingyue, Zheng*. Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs. J. Med. Chem. 2021, 64, 22, 16838–16853.
    7.Jiacheng, Xiong; Zhaojun, Li; Guangchao, Wang; Zunyun, Fu; Feisheng, Zhong; Tingyang, Xu; Xiaomeng, Liu; Ziming, Huang; Xiaohong, Liu; Kaixian, Chen; Hualiang, Jiang*, Mingyue, Zheng*. Multi-instance learning of graph neural networks for aqueous pKa prediction. Bioinformatics, 2021, 38, 3, 792–798.
    8.Hui, Xu; Biao, Ma; Zunyun, Fu; Han-Yuan, Li; Xing, Wang; Zhen-Yu, Wang; Ling-Jun, Li; Tai-Jin, Cheng; Mingyue, Zheng*; and Hui-Xiong, Dai* Ligand-Promoted Alkynylation of Aryl Ketones: A Practical Tool for Structural Diversity in Drugs and Natural Products. ACS Catal. 2021, 11, 3, 1758–1764
    9.Xuan, Wang; Jiaxiang, Liu; Ziqin, Yan; Xiaohong, Liu; Sixiu, Liu; Yanrui, Suo; Weiwei, Lu; Jinfeng, Yue; Kaixian, Chen; Hualiang, Jiang; Yujun, Zhao*; Mingyue, Zheng*; Dongcheng, Dai*;  Xiaojie, Lu*. Diversified strategy for the synthesis of DNA-encoded oxindole libraries, Chem. Sci. 2021, 12, 2841-2847
    10.Zhaoping, Xiong; Dingyan, Wang; Xiaohong, Liu; Feisheng, Zhong; Xiaozhe, Wan; Xutong, Li; Zhaojun, Li; Xiaomin, Luo; Kaixian, Chen; Hualiang, Jiang*; Mingyue, Zheng*. Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism. J Med Chem. 2020, 63, 16, 8749-8760.
    11.Lifan, Chen; Xiaoqin, Tan; Dingyan, Wang; Feisheng, Zhong; Xiaohong, Liu; Tianbiao, Yang; Xiaomin, Luo; Kaixian, Chen; Hualiang, Jiang*; Mingyue, Zheng*. TransformerCPI: Improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments. Bioinformatics, 2020, 36, 15, 4406-4414.
    12.Yan, You; Wei-lian, Bao; SuLin, Zhang; Hai-Dong, Li; Hui, Li; Wen-zhen, Dang; SiLi, Zou; Xin-yue, Cao; Xu, Wang; Li-Xin, Liu; Hualiang, Jiang; Lefeng, Qu*; Mingyue, Zheng*, and Xiaoyan, Shen*. Sorting Nexin 10 Mediates Metabolic Reprogramming of Macrophages in Atherosclerosis Through the Lyn-dependent TFEB Signaling Pathway, Circ Res, 2020, 127:534–549
    13.Xutong, Li; Zhaojun, Li; Xiaolong, Wu; Zhaoping, Xiong; Tianbiao, Yang; Zunyun, Fu; Xiaohong, Liu; Xiaoqin, Tan; Feisheng, Zhong; Xiaozhe, Wan; Dingyan, Wang; Xiaoyu, Ding; Ruirui, Yang; hui Hou; Chunpu, Li; Hong, Liu; Kaixian, Chen; Hualiang, Jiang*; Mingyue, Zheng*. Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation. J Med Chem. 2020, 63, 16, 8723-8737.
    14.Jihui, Zhao; Rongrong, Cui; Lihao, Wang; Yingjia, Chen; Zunyun, Fu; Xiaoyu, Ding; Chen, Cui; Tianbiao, Yang; Xutong, Li; Yuan, Xu; Kaixian, Chen; Xiaomin, Luo; Hualiang, Jiang*; and Mingyue, Zheng*. Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model. J. Med. Chem. 2020, 63, 12, 6523–6537
    15.Sulin, Zhang; Zhiwen, Yang; Weilian, Bao; Lixin, Liu; Yan, You; Xu, Wang; Liming, Shao; Wei, Fu; Xinhui, Kou; Weixing, Shen; Congmin, Yuan; Bin, Hu; Wenzhen, Dang; Kutty Selva, Nandakumar; Hualiang, Jiang; Mingyue, Zheng*; Xiaoyan, Shen*. SNX10 (sorting nexin 10) inhibits colorectal cancer initiation and progression by controlling autophagic degradation of SRC. Autophagy. 2020, 16(4),735-749.
     
社会任职

中国化学会计算机化学专业委员会委员,从2021年开始担任 Elsevier 出 版 社 的 Artificial Intelligence in the Life Sciences 期刊副主编,2022年担任Tetrahedron—“Advances in Artificial Intelligence in Organic Chemistry”专刊客座编辑。

 

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