对接柔性环肽与.

Docking Flexible Cyclic Peptides with .

机构信息

Department of Integrative Structural and Computational Biology , The Scripps Research Institute , La Jolla , California 92037 , United States.

出版信息

J Chem Theory Comput. 2019 Oct 8;15(10):5161-5168. doi: 10.1021/acs.jctc.9b00557. Epub 2019 Sep 17.

Abstract

While a new therapeutic cyclic peptide is approved nearly every year, docking large macrocycles has remained challenging. Here, we present a new version of our peptide docking software (), extended to dock peptides cyclized through their backbone and/or side chain disulfide bonds. We show that within the top 10 solutions, identifies the proper interactions for 71% of a data set of 38 complexes, thus making it a useful tool for rational peptide-based drug design.

摘要

虽然每年几乎都有新的治疗性环肽获得批准,但对接大环一直具有挑战性。在这里,我们展示了我们的肽对接软件的新版本 (), 该软件扩展到通过肽的主链和/或侧链二硫键环化来对接肽。我们表明,在 top 10 解决方案中, 确定了 38 个复合物数据集的 71%的正确相互作用,因此使其成为基于肽的合理药物设计的有用工具。

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