Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score
文献类型：期刊论文
| 作者 | Chen, G; Zheng, SX; Luo, XM; Shen, JH; Zhu, WL; Liu, H; Gui, CS; Zhang, J; Zheng, MY; Puah, CM |
| 刊名 | Journal of combinatorial chemistry
 |
| 出版日期 | 2005-05-01 |
| 卷号 | 7期号:3页码:398-406 |
| ISSN号 | 1520-4766 |
| DOI | 10.1021/cc049866h |
| 通讯作者 | Jiang, hl(hljiang@rnail.shcnc.ac.cn) |
| 英文摘要 | The advent of focused library and virtual screening has reduced the disadvantage of combinatorial chemistry and changed it to a realizable and cost-effective tool in drug discovery. usually, genetic algorithms (gas) are used to quickly finding high-scoring molecules by sampling a small subset of the total combinatorial space. therefore, scoring functions play essential roles in focused library design. reported here is our initial attempt to establish a new approach for generating a target-focused library using, the combination of the scores of structural diversity and binding affinity with our newly improved druglikeness scoring functions. meanwhile, a software package, named ld1.0, was developed on the basis of the new approach. one test on a cyclooxygenase (cox)2-focused library successfully reproduced the structures that have been experimentally studied as cox2-selective inhibitors. another test is on a peroxisome proliferator-activated receptors gamma-focused library design, which not only reproduces the key fragments in the approved (thiazolidinedione) tzd drugs, but also generates some new structures that are more active than the approved drugs or published ligands. both of the two tests took similar to 15% of the running time of the ordinary molecular docking method. thus, our new approach is an effective, reliable, and practical way for building up a properly sized focused library with a high hit rate, novel structure, and good adme/t profile. |
| WOS关键词 | DRUG DISCOVERY ; GENETIC ALGORITHM ; CYCLOOXYGENASE-2 COX-2 ; COMPUTATIONAL METHODS ; SELECTIVE-INHIBITION ; BIOLOGICAL-ACTIVITY ; COMPOUND LIBRARIES ; CHEMICAL DIVERSITY ; DESCRIPTORS ; SIMILARITY |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| WOS类目 | Chemistry, Applied ; Chemistry, Medicinal ; Chemistry, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000229055500007 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2377076 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Jiang, HL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 3.Chinese Acad Sci, Grad Sch, Shanghai 201203, Peoples R China 4.Singapore Polytech, Technol Ctr Life Sci, Singapore 139651, Singapore 5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, G,Zheng, SX,Luo, XM,et al. Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score[J]. Journal of combinatorial chemistry,2005,7(3):398-406. |
| APA | Chen, G.,Zheng, SX.,Luo, XM.,Shen, JH.,Zhu, WL.,...&Jiang, HL.(2005).Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score.Journal of combinatorial chemistry,7(3),398-406. |
| MLA | Chen, G,et al."Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score".Journal of combinatorial chemistry 7.3(2005):398-406. |
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来源：中国科学院大学
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