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Statistical molecular design of peptoid libraries.

作者信息

Linusson A, Wold S, Nordén B

机构信息

Department of Organic Chemistry, Umeå University, Sweden.

出版信息

Mol Divers. 1998;4(2):103-14. doi: 10.1023/a:1026416430656.

DOI:10.1023/a:1026416430656
PMID:10425633
Abstract

Statistical experimental design provides an efficient approach for selecting the building blocks to span the structural space and increase the information content in a combinatorial library. A set of renin-inhibitors, hexapeptoids, is used to illustrate the approach. Multivariate quantitative structure-activity relationships (MQSARs) were developed relating renin inhibition to the peptoid sequences variation, parametrized by the z-scales. By using the information from the models, the number of building block sets could be reduced from six to three. Using a statistical molecular design (SMD) reduces the number of compounds from more than 100,000 down to 90. A second SMD was used for comparison, based on less prior knowledge. This gave a reduction from over 2 billion to 120 compounds.

摘要

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本文引用的文献

1
New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids.与生物活性肽设计相关的新化学描述符。87种氨基酸的多变量表征。
J Med Chem. 1998 Jul 2;41(14):2481-91. doi: 10.1021/jm9700575.
2
Design of active analogues of a 15-residue peptide using D-optimal design, QSAR and a combinatorial search algorithm.使用D-最优设计、定量构效关系和组合搜索算法设计一种15残基肽的活性类似物。
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3
Measuring diversity: experimental design of combinatorial libraries for drug discovery.
用于研究与自身免疫性关节炎相关的 II 类 MHC 结合和 T 细胞反应的糖肽设计。
PLoS One. 2011 Mar 15;6(3):e17881. doi: 10.1371/journal.pone.0017881.
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Protein-protein interaction antagonists as novel inhibitors of non-canonical polyubiquitylation.蛋白-蛋白相互作用拮抗剂作为新型非典型泛素化抑制剂。
PLoS One. 2010 Jun 30;5(6):e11403. doi: 10.1371/journal.pone.0011403.
5
Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques.基于对齐和非对齐方法的激酶描述以及线性和非线性数据分析技术的全激酶组相互作用建模。
BMC Bioinformatics. 2010 Jun 22;11:339. doi: 10.1186/1471-2105-11-339.
6
Extended peptoids: a new class of oligomers based on aromatic building blocks.扩展类肽：一类基于芳香族结构单元的新型低聚物。
Tetrahedron Lett. 2007 Apr 9;48(15):2679-2682. doi: 10.1016/j.tetlet.2007.02.075.
7
Prediction of indirect interactions in proteins.蛋白质中间接相互作用的预测
BMC Bioinformatics. 2006 Mar 22;7:167. doi: 10.1186/1471-2105-7-167.
测量多样性：用于药物发现的组合文库的实验设计。
J Med Chem. 1995 Apr 28;38(9):1431-6. doi: 10.1021/jm00009a003.
4
Analysis of a 2(9) full factorial chemical library.一个2⁹全因子化学文库的分析
J Med Chem. 1995 Jul 7;38(14):2784-8. doi: 10.1021/jm00014a030.
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Peptide quantitative structure-activity relationships, a multivariate approach.肽定量构效关系，一种多变量方法。
J Med Chem. 1987 Jul;30(7):1126-35. doi: 10.1021/jm00390a003.
6
Renin inhibitors.肾素抑制剂
Pharm Res. 1987 Oct;4(5):364-74. doi: 10.1023/a:1016422009662.