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使用Foldseek-Multimer进行快速灵敏的蛋白质复合物比对。

Rapid and sensitive protein complex alignment with Foldseek-Multimer.

作者信息

Kim Woosub, Mirdita Milot, Levy Karin Eli, Gilchrist Cameron L M, Schweke Hugo, Söding Johannes, Levy Emmanuel D, Steinegger Martin

机构信息

Interdisciplinary Program in Bioinformatics, Seoul National University, Seoul, Republic of Korea.

School of Biological Sciences, Seoul National University, Seoul, Republic of Korea.

出版信息

Nat Methods. 2025 Mar;22(3):469-472. doi: 10.1038/s41592-025-02593-7. Epub 2025 Feb 5.

Abstract

Advances in computational structure prediction will vastly augment the hundreds of thousands of currently available protein complex structures. Translating these into discoveries requires aligning them, which is computationally prohibitive. Foldseek-Multimer computes complex alignments from compatible chain-to-chain alignments, identified by efficiently clustering their superposition vectors. Foldseek-Multimer is 3-4 orders of magnitudes faster than the gold standard, while producing comparable alignments; this allows it to compare billions of complex pairs in 11 h. Foldseek-Multimer is open-source software available at GitHub via https://github.com/steineggerlab/foldseek/ , https://search.foldseek.com/search/ and the BFMD database.

摘要

计算结构预测的进展将极大地扩充目前已有的数十万种蛋白质复合物结构。将这些结构转化为发现需要对它们进行比对,而这在计算上是难以实现的。Foldseek-Multimer通过对兼容的链间比对结果进行有效聚类来计算复合物比对,这些链间比对结果是通过对它们的叠加向量进行高效聚类而确定的。Foldseek-Multimer比金标准快3至4个数量级,同时能产生可比的比对结果;这使得它能够在11小时内比较数十亿个复合物对。Foldseek-Multimer是开源软件,可通过https://github.com/steineggerlab/foldseek/、https://search.foldseek.com/search/以及BFMD数据库在GitHub上获取。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/afb3/11903335/acb2c4f3c679/41592_2025_2593_Fig1_HTML.jpg

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