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
招生方向
药物设计学
药物化学

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, 第 11 作者
(3) A Machine-learning-assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-containing Protein 4, Journal of Chemical Information Modeling, 2017, 第 11 作者
(4) Discovery of Novel BET Inhibitors by Drug Repurposing of Nitroxoline and Its Analogues, Organic Biomolecular Chemistry, 2017, 第 11 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, 第 11 作者
(6) Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: ACombined Computational and Experimental Study, Journal of Medicinal Chemistry, 2017, 第 11 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, 第 11 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, 第 11 作者
(9) In Silico ADME/T Modelling for Rational Drug Design., Quarterly Reviews of Biophysics., 2015, 第 11 作者
(10) TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds., Bioinformatics., 2015, 第 11 作者
(11) Identifying Novel Selective Non-Nucleoside DNA Methyltransferase 1 Inhibitors through Docking-Based Virtual Screening., Journal of Medicinal Chemistry, 2014, 第 11 作者
(12) In Silico target fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion., J. Cheminformatics, 2014, 第 11 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, 第 11 作者
(14) In Silico Site of Metabolism (SOM) Prediction for Human UGT-Catalyzed Reactions., Bioinformatics, 2014, 第 11 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, 第 11 作者
(17) Water PMF for predicting the properties of water molecules in protein binding site., J. Comput. Chem., 2013, 第 11 作者
(18) SOMEViz: a Web Service for Site of Metabolism Estimating and Visualizing.,  Protein Peptide Lett, 2012, 第 11 作者
(19) Progress in the ligands and crystal structures of Farnesoid X Receptor. , Acta Pharmaceutica Sinica, 2012, 第 11 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, 第 11 作者
(21) Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation. , J Chem Inf Model, 2011, 第 11 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, 第 11 作者
(24) Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched, J Chem Inf Model, 2011, 第 11 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, 第 11 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, 第 11 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