EITLEM-Kinetics: A deep-learning framework for kinetic parameter prediction of mutant enzymes

IF 11.5 Q1 CHEMISTRY, PHYSICAL Chem Catalysis Pub Date : 2024-09-05 DOI:10.1016/j.checat.2024.101094
Xiaowei Shen, Ziheng Cui, Jianyu Long, Shiding Zhang, Biqiang Chen, Tianwei Tan
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Abstract

The core issue in implementing in silico enzyme screening lies in accurately evaluating the merits of mutants. The best solution to this problem would undoubtedly be the precise prediction of kinetic parameters for mutant enzymes to directly assess the catalytic efficiency and activity of enzymes. Previously developed models of this type are mostly limited to predictions for wild-type enzymes and tend to exhibit poorer generalization capabilities. Here, a novel deep-learning model framework and an ensemble iterative transfer learning strategy for enzyme mutant kinetics parameter (kcatKm, and KKm) prediction (EITLEM-Kinetics) were developed. This approach is designed to overcome the limitations imposed by sparse training samples on the model’s predictive performance and accurately predict the kinetic parameters of various mutants. This development is set to provide significant assistance in future endeavors to construct virtual screening methods aimed at enhancing enzyme activity and offer innovative solutions for researchers grappling with similar challenges.

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EITLEM-Kinetics:突变酶动力学参数预测的深度学习框架
实施硅学酶筛选的核心问题在于准确评估突变体的优劣。这一问题的最佳解决方案无疑是精确预测突变体酶的动力学参数,以直接评估酶的催化效率和活性。以前开发的这类模型大多局限于对野生型酶的预测,往往表现出较差的泛化能力。在此,我们开发了一种新的深度学习模型框架和一种用于酶突变体动力学参数(kcat、Km 和 KKm)预测的集合迭代转移学习策略(EITLEM-Kinetics)。该方法旨在克服训练样本稀少对模型预测性能的限制,准确预测各种突变体的动力学参数。这一进展将为今后构建旨在提高酶活性的虚拟筛选方法提供重要帮助,并为应对类似挑战的研究人员提供创新解决方案。
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来源期刊
CiteScore
10.50
自引率
6.40%
发文量
0
期刊介绍: Chem Catalysis is a monthly journal that publishes innovative research on fundamental and applied catalysis, providing a platform for researchers across chemistry, chemical engineering, and related fields. It serves as a premier resource for scientists and engineers in academia and industry, covering heterogeneous, homogeneous, and biocatalysis. Emphasizing transformative methods and technologies, the journal aims to advance understanding, introduce novel catalysts, and connect fundamental insights to real-world applications for societal benefit.
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