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深度学习在药物发现中的崛起。

The rise of deep learning in drug discovery.

机构信息

Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, Mölndal 43183, Sweden.

Hit Discovery, Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, Mölndal 43183, Sweden.

出版信息

Drug Discov Today. 2018 Jun;23(6):1241-1250. doi: 10.1016/j.drudis.2018.01.039. Epub 2018 Jan 31.


DOI:10.1016/j.drudis.2018.01.039
PMID:29366762
Abstract

Over the past decade, deep learning has achieved remarkable success in various artificial intelligence research areas. Evolved from the previous research on artificial neural networks, this technology has shown superior performance to other machine learning algorithms in areas such as image and voice recognition, natural language processing, among others. The first wave of applications of deep learning in pharmaceutical research has emerged in recent years, and its utility has gone beyond bioactivity predictions and has shown promise in addressing diverse problems in drug discovery. Examples will be discussed covering bioactivity prediction, de novo molecular design, synthesis prediction and biological image analysis.

摘要

在过去的十年中,深度学习在各种人工智能研究领域取得了显著的成功。它是从之前的人工神经网络研究中发展而来的,在图像和语音识别、自然语言处理等领域,其性能优于其他机器学习算法。近年来,深度学习在药物研究中的首次应用已经出现,其用途不仅限于生物活性预测,而且在解决药物发现中的各种问题方面也显示出了前景。本文将讨论涵盖生物活性预测、从头分子设计、合成预测和生物图像分析等多个方面的应用实例。

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