基本信息
郑明月  男  博导  中国科学院上海药物研究所
电子邮件: myzheng@mail.shcnc.ac.cn
通信地址: 上海市浦东新区祖冲之路555号1105室
邮政编码:

招生信息

   
招生专业
1007Z1-药物设计学
100800-中药学
招生方向
药物设计学
中药药理学

教育背景

2001-09--2006-07   中科院上海药物研究所   博士学位
1997-09--2001-07   中国海洋大学   学士学位

工作经历

   
工作简历
2015-10~现在, 中国科学院上海药物研究所, 研究员
2008-10~2015-09,中国科学院上海药物研究所, 副研究员
2006-07~2008-09,中科院上海药物研究所, 助理研究员
2001-09~2006-07,中科院上海药物研究所, 博士学位
1997-09~2001-07,中国海洋大学, 学士学位
社会兼职
2009-11-01-2016-06-16,J MED CHEM编辑助理,

教授课程

药物设计学

专利与奖励

   
奖励信息
(1) 赛诺菲-中科院上海生科院优秀青年人才奖, 一等奖, 院级, 2015
(2) 第17届中国药学会-施维雅青年药物化学奖, 一等奖, 专项, 2014
(3) 上海药物研究所“优秀青年科技工作者”, 一等奖, 研究所(学校), 2013
专利成果
( 1 ) 基于分层原子加和模型的分子酸碱解离常数的预测方法, 2012, 第 5 作者, 专利号: 200710047343.3
( 2 ) 新颖的吡唑类5-脂氧酶小分子抑制剂及制备方法、药物组合物和应用, 2008, 第 4 作者, 专利号: ZL2008100351896.9
( 3 ) 基于分子亲电矢量(MEV)和扩展支持向量机(SVM)的基因毒性概率预测方法, 2007, 第 5 作者, 专利号: ZL200710047343.3
( 4 ) 取代-1H-吲哚类化合物、其制备方法、其应用及其药物组合物, 2006, 第 5 作者, 专利号: ZL200610030357.X
( 5 ) D3Pharma分子模拟与药物设计软件, 2008, 第 3 作者, 专利号: ZL2008SR13316
( 6 ) 8-羟基喹啉类药物或其盐在制备用于治疗与BRD4相关的疾病的药物中的应用, 2017, 第 2 作者, 专利号: 2017104864336
( 7 ) 一类稠合双环杂芳基或芳基化合物,及其用途, 2017, 第 3 作者, 专利号: 2017104864393
( 8 ) 五元杂环并[3,4-d]哒嗪酮类化合物、其制备方法、药物组合物及其应用, 2016, 第 4 作者, 专利号: 2016103530352

出版信息

   
发表论文
(1) Computational chemical biology and drug design: facilitating protein structure, function and modulation studies, Medicinal Research Reviews, 2018, 第 1 作者
(2) Design, Synthesis, and Pharmacological Evaluation of Novel Multi-substituted Pyridin-3-amine Derivatives as Multi-Targeted Protein Kinase Inhibitors for the Treatment of Non-Small Cell Lung Cancer, Journal of Medicinal Chemistry, 2017, 通讯作者
(3) A Machine-learning-assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-containing Protein 4, Journal of Chemical Information Modeling, 2017, 通讯作者
(4) Discovery of Novel BET Inhibitors by Drug Repurposing of Nitroxoline and Its Analogues, Organic Biomolecular Chemistry, 2017, 通讯作者
(5) Discovery of Novel Disruptor of Silencing Telomeric 1‑Like (DOT1L)Inhibitors using a Target-Specific Scoring Function for the(S)-Adenosyl-L-methionine (SAM)-Dependent MethyltransferaseFamily, Journal of Medicinal Chemistry, 2017, 通讯作者
(6) Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: ACombined Computational and Experimental Study, Journal of Medicinal Chemistry, 2017, 通讯作者
(7) Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine, Biochimica et Biophysica Acta (BBA) - General Subjects, 2016, 通讯作者
(8) Combinatorial Pharmacophore Modeling of Multidrug and Toxin Extrusion Transporter 1 Inhibitors: a Theoretical Perspective for Understanding Multiple Inhibitory Mechanisms., Scientific Reports., 2015, 通讯作者
(9) In Silico ADME/T Modelling for Rational Drug Design., Quarterly Reviews of Biophysics., 2015, 通讯作者
(10) TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds., Bioinformatics., 2015, 通讯作者
(11) Identifying Novel Selective Non-Nucleoside DNA Methyltransferase 1 Inhibitors through Docking-Based Virtual Screening., Journal of Medicinal Chemistry, 2014, 通讯作者
(12) In Silico target fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion., J. Cheminformatics, 2014, 通讯作者
(13) Mechanism of the All‑α to All‑β Conformational Transition of RfaH-CTD: Molecular Dynamics Simulation and Markov State Model., J. Chem. Theory Comput., 2014, 通讯作者
(14) In Silico Site of Metabolism (SOM) Prediction for Human UGT-Catalyzed Reactions., Bioinformatics, 2014, 通讯作者
(15) Computational methods for drug design and discovery: focus on China., Trends Pharmacol. Sci., 2013, 第 1 作者
(16) Combinatorial Pharmacophore Modeling of Organic Cation Transporter 2 (OCT2) Inhibitors: Insights into Multiple Inhibitory Mechanisms., Mol. Pharmaceutics, 2013, 通讯作者
(17) Water PMF for predicting the properties of water molecules in protein binding site., J. Comput. Chem., 2013, 通讯作者
(18) SOMEViz: a Web Service for Site of Metabolism Estimating and Visualizing.,  Protein Peptide Lett, 2012, 通讯作者
(19) Progress in the ligands and crystal structures of Farnesoid X Receptor. , Acta Pharmaceutica Sinica, 2012, 通讯作者
(20) Knowledge-based Scoring Functions in Drug Design: 3. A Two-Dimensional Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein-Ligand Interactions., J Chem Inf Model, 2011, 通讯作者
(21) Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation. , J Chem Inf Model, 2011, 通讯作者
(22) Fragment-based prediction of skin sensitization using recursive partitioning, J Comput Aided Mol Des, 2011, 第 2 作者
(23)  AST1306, A Novel Irreversible Inhibitor of the Epidermal Growth Factor Receptor 1 and 2, Exhibits Antitumor Activity Both In Vitro and In Vivo. , PLoS ONE, 2011, 通讯作者
(24) Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched, J Chem Inf Model, 2011, 通讯作者
(25) An integrated drug-likeness study for bicyclic privileged structures: from physicochemical properties to in vitro ADME propertie., Mol Divers, 2011, 第 3 作者
(26) Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions. , J Chem Inf Model, 2010, 第 1 作者
(27) Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow, SAR QSAR Environ Res 2010, QSAR Environ Res, 2010, 第 2 作者
(28) Discovering Potent Inhibitors Against the Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) of Helicobacter pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination, J Med Chem, 2009, 通讯作者
(29) Site of Metabolism (SOM) Prediction for Six Cytochromes P450-mediated Reactions, Bioinformatics, 2009, 第 1 作者
(30) An effective docking strategy for virtual screening based on multi-objective optimization algorithm. , Bmc Bioinformatics, 2009, 通讯作者
(31) Dynamic Mechanism of Fatty Acids Transporting across Cellular Membrane through FadL: Molecular Dynamics Simulations, J Phys Chem B, 2008, 第 2 作者
(32) A Triad of Lys12, Lys41, Arg78 Spatial Domain, a NovelIdentified Heparin Binding Site on Tat Protein, Facilitates Tat-Driven Cell Adhesion, Plos One, 2008, 第 3 作者
(33) Indole derivatives as potent inhibitors of 5-lipoxygenase: Design, synthesis, biological evaluation, and molecular modeling , Bioorg Med Chem Lett , 2007, 第 2 作者
(34) 3D-QSAR study of 20 (S)-camptothecin analogs., Acta Pharmacol Sin, 2007, 第 3 作者
(35) Mutagenic Probability Estimation of Chemical Compounds by a Novel Molecular Electrophilicity Vector and Support Vector Machine. , Bioinformatics , 2006, 第 1 作者
(36) Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): molecular docking and 3D-QSAR analyses on DHDMBF analogues. , Bioorgan Med Chem , 2006, 第 1 作者
(37) QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR. , J Comput Aid Mol Des , 2006, 第 1 作者
(38) Towards discovering dual functional inhibitors against both wide type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues. , J Comput Aid Mol Des , 2006, 第 2 作者
(39) Syntheses of Triazole-Modified Zanamivir Analogues via Click Chemistry and Anti-AIV Activities. , Bioorg Med Chem Lett , 2006, 第 2 作者

科研活动

   
科研项目
( 1 ) 靶向NS3/4A蛋白酶的抗丙肝病毒药物先导物发现和优化研究, 主持, 国家级, 2011-01--2013-12
( 2 ) 高性能计算环境应用服务优化关键技术研究, 参与, 国家级, 2014-07--2016-12
( 3 ) 个性化药物研究数据共享系统的集成研究, 主持, 部委级, 2016-01--2018-12
( 4 ) 针对 EBOV,MERS-CoV,ZIKV,DENV,CHIKV 的药物研发及相关技术平台的建立, 主持, 国家级, 2016-07--2018-12
参与会议
(1)Data-driven drug design in the era of "big data"   2016年UNMC-中国合作研究论坛   2016-05-04