期刊
DRUG DISCOVERY TODAY
卷 28, 期 11, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2023.103796
关键词
kinase profiling; machine learning; deep learning; QSAR; graph neutral network
Kinases play a crucial role in cellular processes and accurate kinase-profiling prediction is vital for drug discovery. This review provides an overview of the latest advancements in machine learning and deep learning models for kinase profiling, discussing the challenges and future directions in this field.
Kinases have a crucial role in regulating almost the full range of cellular processes, making them essential targets for therapeutic interventions against various diseases. Accurate kinase-profiling prediction is vital for addressing the selectivity/specificity challenges in kinase drug discovery, which is closely related to lead optimization, drug repurposing, and the understanding of potential drug side effects. In this review, we provide an overview of the latest advancements in machine learning (ML)-based and deep learning (DL)-based quantitative structure-activity relationship (QSAR) models for kinase profiling. We highlight current trends in this rapidly evolving field and discuss the existing challenges and future directions regarding experimental data set construction and model architecture design. Our aim is to offer practical insights and guidance for the development and utilization of these approaches.
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