蛋白质配体结合亲和力预测的多视角模型。

IF 3.9 2区 生物学 Q1 MATHEMATICAL & COMPUTATIONAL BIOLOGY
Xianfeng Zhang, Yafei Li, Jinlan Wang, Guandong Xu, Yanhui Gu
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引用次数: 0

摘要

从多视角图中收集信息对于许多应用来说是一个重要问题,尤其是对于蛋白质配体结合亲和力预测。大多数传统方法以低可解释性单独获得这些信息。在本文中,我们利用多视角图的丰富信息和一个通用模型,该模型抽象地表示了具有更好可解释性的蛋白质-配体复合物,同时实现了优异的预测性能。此外,我们特别分析了蛋白质-配体结合亲和力问题,考虑到蛋白质和配体的异质性。实验评估通过融合不同角度的信息,证明了我们在公共数据集上的数据表示策略的有效性。所有代码都可在https://github.com/Jthy-af/HaPPy。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

A Multi-perspective Model for Protein-Ligand-Binding Affinity Prediction.

A Multi-perspective Model for Protein-Ligand-Binding Affinity Prediction.

Gathering information from multi-perspective graphs is an essential issue for many applications especially for protein-ligand-binding affinity prediction. Most of traditional approaches obtained such information individually with low interpretability. In this paper, we harness the rich information from multi-perspective graphs with a general model, which abstractly represents protein-ligand complexes with better interpretability while achieving excellent predictive performance. In addition, we specially analyze the protein-ligand-binding affinity problem, taking into account the heterogeneity of proteins and ligands. Experimental evaluations demonstrate the effectiveness of our data representation strategy on public datasets by fusing information from different perspectives. All codes are available in the https://github.com/Jthy-af/HaPPy .

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来源期刊
Interdisciplinary Sciences: Computational Life Sciences
Interdisciplinary Sciences: Computational Life Sciences MATHEMATICAL & COMPUTATIONAL BIOLOGY-
CiteScore
8.60
自引率
4.20%
发文量
55
期刊介绍: Interdisciplinary Sciences--Computational Life Sciences aims to cover the most recent and outstanding developments in interdisciplinary areas of sciences, especially focusing on computational life sciences, an area that is enjoying rapid development at the forefront of scientific research and technology. The journal publishes original papers of significant general interest covering recent research and developments. Articles will be published rapidly by taking full advantage of internet technology for online submission and peer-reviewing of manuscripts, and then by publishing OnlineFirstTM through SpringerLink even before the issue is built or sent to the printer. The editorial board consists of many leading scientists with international reputation, among others, Luc Montagnier (UNESCO, France), Dennis Salahub (University of Calgary, Canada), Weitao Yang (Duke University, USA). Prof. Dongqing Wei at the Shanghai Jiatong University is appointed as the editor-in-chief; he made important contributions in bioinformatics and computational physics and is best known for his ground-breaking works on the theory of ferroelectric liquids. With the help from a team of associate editors and the editorial board, an international journal with sound reputation shall be created.
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