CycloPs: Generating Virtual Libraries of Cyclized and Constrained Peptides Including Nonnatural Amino Acids

被引：36

作者：

Duffy, Fergal J. ^{[1
,2
]}

Verniere, Melanie ^{[1
,2
]}

Devocelle, Marc ^{[3
]}

Bernard, Elise ^{[4
]}

Shields, Denis C. ^{[1
,2
]}

Chubb, Anthony J. ^{[1
,2
]}

机构：

[1] Univ Coll Dublin, UCD Complex & Appl Syst Lab, Conway Inst Biomol & Biomed Sci, Dublin 4, Ireland

[2] Univ Coll Dublin, Sch Med & Med Sci, Dublin 4, Ireland

[3] Royal Coll Surgeons Ireland, Dept Pharmaceut & Med Chem, Ctr Synth & Chem Biol, Dublin 2, Ireland

[4] MRC, Lab Mol Biol, Cambridge CB2 0QH, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2011年 / 51卷 / 04期

基金：

爱尔兰科学基金会;

关键词：

DRUG DISCOVERY; CHEMICAL-SYNTHESIS; LOG-P; SMILES; PEPTIDOMIMETICS; BINDING;

D O I：

10.1021/ci100431r

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We introduce CycloPs, software for the generation of virtual libraries of constrained peptides including natural and nonnatural commercially available amino acids: The software is written in the cross-platform Python programming language, and features include generating virtual libraries in one-dimensional SMILES and three-dimensional SDF formats, suitable for virtual screening. The stand-alone software is capable of filtering the virtual libraries using empirical measurements, including peptide synthesizability by standard peptide synthesis techniques, stability, and the druglike properties of the peptide. The software and accompanying Web interface is designed to enable the rapid generation of large, structurally diverse, synthesizable virtual libraries of constrained peptides quickly and conveniently, for use in virtual screening experiments. The stand-alone software, and the Web interface for evaluating these empirical properties of a single peptide, are available at http://bioware.ucd.ie.

引用

页码：829 / 836

页数：8

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