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中文摘要：
本群体由6位研究人员组成，其中有973项目首席科学家1人，杰出青年基金获得者3人，"百人计划"获得者6人。研究群体建立理论与实验相结合的现代创新药物研究模式，在创新药物基础和应用研究的多个方向均取得了优异的成绩，达到了创新群体建设的预期目标。具体成果总结如下 (1)本创新研究群体联合攻关。发展了一系列靶标发现、药物设计和有机合成新方法，集成多种理论与实验技术，建立了靶标发现、药物作用机制研究和药物设计一体化的创新药物研究技术平台，形成理论计算与实验测定相结合的合作研究模式。 (2)综合应用上述发展的方法和技术以及建立的技术平台，本群体共发现药物新靶标10余个，特别是在利用现有药物和天然产物为探针发现新靶标方面做了较有新意的工作。 (3)综合应用多种理论与实验方法，研究多种重要药物靶标的结构和功能的关系。特别是在研究生物大分子功能方面做出了有特色的工作。 (4)针对2型糖尿病等多种重大疾病的30个靶标，筛选了4万余次，得到活性化合物300余个。 (5)在PLoS Biology等杂志上发表学术论文133篇，申请专利和软件著作版权19项。
结论摘要：
英文主题词Target-identification;Drug-Target Interaction;ADME/T Prediction;High Content Screening
成果综合统计
期刊论文
会议论文
专利
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著作
期刊论文
Butyl 4-(butyryloxy)benzoate functions as a new selective estrogen receptor beta agonist and induces
Three flavonoids targeting the beta-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter p
Gold(I)-Catalyzed Cascade for Synthesis of Pyrrolo[1,2-a:2 ',1 '-c]-/Pyrido[2,1-c]pyrrolo[1,2-a]quin
Efficient Synthesis of Symmetrical alpha,alpha-Disubstituted beta-Amino Acids and alpha,alpha-Disubs
InBr3-catalyzed direct alkynylation of nitrones with terminal alkynes: an efficient synthesis of N-h
Emodin targets the beta-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: enzym
Highly Diastereoselective Conjugate Addition-Elimination of Chiral Nickel(II) Glycinate with Activat
Silver-Catalyzed Intramolecular Cyclization of o-(1-Alkynyl)benzamides: Efficient Synthesis of (1H)-
2,2',4'-Trihydroxychalcone from Glycyrrhiza glabra as a new specific BACE1 inhibitor efficiently ame
Highly alpha-Selective Synthesis of Sialyl Spirohydantoins by Regiospecific Domino Condensation/O ->
Silver- and Gold-Mediated Intramolecular Cyclization to Substituted Tetracyclic Isoquinolizinium Hex
Metal-free tandem reaction in water: An efficient and regioselective synthesis of 3-hydroxyisoindoli
Structural Optimization and Biological Evaluation of Substituted Bisphenol A Derivatives as beta-Amy
Highly diastereoselective Friedel-Crafts reaction of indoles with an N-tert-butanesulfinylimino este
Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual sc
One-pot approach for C-C bond formation through ruthenium-amido complex catalyzed tandem aldol react
One-pot synthesis of furocoumarins via sequential Pd/Cu-catalyzed alkynylation and intramolecular hy
Metal-Free Synthesis of 2-Substituted (N, O, C) Benzothiazoles via an Intramolecular C-S Bond Format
Highly Enantio- and Diastereoselective Mannich Reaction of a Chiral Nickel(II) Glycinate with an alp
Molecular docking and structure-activity relationship studies on benzothiazole based non-peptidic BA
An Efficient and Versatile Approach for Optical Resolution of C2-Symmetric Axially Chiral Biaryl Dia
Easily Accessible C2-Symmetric Chiral Bicyclo[3.3.0] Dienes as Ligands for Rh-Catalyzed Asymmetric 1
Samarium diiodide-promoted electrophilic amination of ketone enolates: efficient synthesis of quater
Further Daphniphyllum Alkaloids with Insecticidal Activity from the Bark of Daphniphyllum macropodum
Lys169 of Human Glucokinase Is a Determinant for Glucose Phosphorylation: Implication for the Atomic
A New Approach to Pyrrolocoumarin Derivatives by Palladium-Catalyzed Reactions: Expedient Constructi
Discovery of novel inhibitors of Streptococcus pneumoniae based on the virtual screening with the ho
7-Chloroarctinone-b as a new selective PPAR gamma antagonist potently blocks adipocyte differentiati
Rapid assembly of anti-1,3-diol units with 2-quaternary carbon stereocenter via samarium diiodide-pr
A sesquiterpene quinone, dysidine, from the sponge Dysidea villosa, activates the insulin pathway th
A Simple and Convenient Copper-Catalyzed Tandem Synthesis of Quinoline-2-carboxylates at Room Temper
Efficient Synthesis of alpha-Aryl-/Heteroaryl-Substituted beta-Amino Acids via Ni(II) Complex throug
Discovering Potent Inhibitors Against the beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) o
C-X center dot center dot center dot H Contacts in Biomolecular Systems: How They Contribute to Prot
Conformational sampling on acid-sensing ion channel 1 (ASIC1): implication for a symmetric conformat
A conserved hydrophobic core at Bcl-x(L) mediates its structural stability and binding affinity with
Copper(I)-Catalyzed One-Pot Synthesis of 2H-1,4-Benzoxazin-3-(4H)-ones from o-Halophenols and 2-Chlo
Structure assembly of Bcl-X-L through alpha 5-alpha 5 and alpha 6-alpha 6 interhelix interactions in
Microwave-assisted synthesis of quinazolinone derivatives by efficient and rapid iron-catalyzed cycl
Gold-catalyzed intramolecular hydroamination of terminal alkynes in aqueous media: efficient and reg
Highly Enantio- and Diastereoselective Mannich Reactions of Chiral Ni(II) Glycinates with Amino Sulf
Oleanolic acid derivative NPLC441 potently stimulates glucose transport in 3T3-L1 adipocytes via a m
A new assay based on fluorescence resonance energy transfer to determine the binding affinity of BCl
Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein de
Pyrazolidine-3,5-dione derivatives as potent non-steroidal agonists of farnesoid X receptor: Virtual
Microwave-Assisted Efficient and Convenient Synthesis of 2,4(1H,3H)-Quinazolinediones and 2-Thioxoqu
Highly Practical Catalytic Asymmetric 1,4-Addition of Arylboronic Acids in Water Using New Hydrophil
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