MTAF-DTA: multi-type attention fusion network for drug-target affinity prediction.

IF 2.9 3区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS
Jinghong Sun, Han Wang, Jia Mi, Jing Wan, Jingyang Gao
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引用次数: 0

Abstract

Background: The development of drug-target binding affinity (DTA) prediction tasks significantly drives the drug discovery process forward. Leveraging the rapid advancement of artificial intelligence, DTA prediction tasks have undergone a transformative shift from wet lab experimentation to machine learning-based prediction. This transition enables a more expedient exploration of potential interactions between drugs and targets, leading to substantial savings in time and funding resources. However, existing methods still face several challenges, such as drug information loss, lack of calculation of the contribution of each modality, and lack of simulation regarding the drug-target binding mechanisms.

Results: We propose MTAF-DTA, a method for drug-target binding affinity prediction to solve the above problems. The drug representation module extracts three modalities of features from drugs and uses an attention mechanism to update their respective contribution weights. Additionally, we design a Spiral-Attention Block (SAB) as drug-target feature fusion module based on multi-type attention mechanisms, facilitating a triple fusion process between them. The SAB, to some extent, simulates the interactions between drugs and targets, thereby enabling outstanding performance in the DTA task. Our regression task on the Davis and KIBA datasets demonstrates the predictive capability of MTAF-DTA, with CI and MSE metrics showing respective improvements of 1.1% and 9.2% over the state-of-the-art (SOTA) method in the novel target settings. Furthermore, downstream tasks further validate MTAF-DTA's superiority in DTA prediction.

Conclusions: Experimental results and case study demonstrate the superior performance of our approach in DTA prediction tasks, showing its potential in practical applications such as drug discovery and disease treatment.

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来源期刊
BMC Bioinformatics
BMC Bioinformatics 生物-生化研究方法
CiteScore
5.70
自引率
3.30%
发文量
506
审稿时长
4.3 months
期刊介绍: BMC Bioinformatics is an open access, peer-reviewed journal that considers articles on all aspects of the development, testing and novel application of computational and statistical methods for the modeling and analysis of all kinds of biological data, as well as other areas of computational biology. BMC Bioinformatics is part of the BMC series which publishes subject-specific journals focused on the needs of individual research communities across all areas of biology and medicine. We offer an efficient, fair and friendly peer review service, and are committed to publishing all sound science, provided that there is some advance in knowledge presented by the work.
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