AI decodes protein–ligand binding

IF 15.8 1区生物学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Nature chemical biology Pub Date : 2026-07-06 DOI:10.1038/s41589-026-02268-0

Chao Shen, Tingjun Hou

引用次数: 0

Abstract

Structure-based binding affinity prediction has to navigate a trade-off between accuracy and throughput. Now, PBCNet2.0 learns geometry-aware pairwise affinity changes at scale, delivering free energy perturbation-competitive ranking accuracy while offering interpretable interaction insights and emergent sensitivity to binding-pocket mutations.

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AI解码蛋白质-配体结合。

基于结构的绑定亲和预测必须在准确性和吞吐量之间进行权衡。现在，PBCNet2.0在尺度上学习几何感知的成对亲和变化，提供自由能扰动竞争排名准确性，同时提供可解释的相互作用见解和对结合口袋突变的紧急敏感性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nature chemical biology 生物-生化与分子生物学

CiteScore

23.90

自引率

1.40%

发文量

238

审稿时长

12 months

期刊介绍： Nature Chemical Biology stands as an esteemed international monthly journal, offering a prominent platform for the chemical biology community to showcase top-tier original research and commentary. Operating at the crossroads of chemistry, biology, and related disciplines, chemical biology utilizes scientific ideas and approaches to comprehend and manipulate biological systems with molecular precision. The journal embraces contributions from the growing community of chemical biologists, encompassing insights from chemists applying principles and tools to biological inquiries and biologists striving to comprehend and control molecular-level biological processes. We prioritize studies unveiling significant conceptual or practical advancements in areas where chemistry and biology intersect, emphasizing basic research, especially those reporting novel chemical or biological tools and offering profound molecular-level insights into underlying biological mechanisms. Nature Chemical Biology also welcomes manuscripts describing applied molecular studies at the chemistry-biology interface due to the broad utility of chemical biology approaches in manipulating or engineering biological systems. Irrespective of scientific focus, we actively seek submissions that creatively blend chemistry and biology, particularly those providing substantial conceptual or methodological breakthroughs with the potential to open innovative research avenues. The journal maintains a robust and impartial review process, emphasizing thorough chemical and biological characterization.