Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Yang, Xin; Wang, Yifei; Byrne, Ryan; Schneider, Gisbert; Yang, Shengyong

doi:10.1021/acs.chemrev.8b00728

reviewChemical ReviewsJul 11, 2019HYBRID OA

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

XYXin Yang YWYifei Wang RBRyan Byrne GSGisbert Schneider SYShengyong Yang

Sichuan University · ETH Zurich

PubMed

Indexed incrossrefpubmed

Abstract

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides opportunities for the discovery and development of innovative drugs. Various machine learning approaches have recently (re)emerged, some of which may be considered instances of domain-specific AI which have been successfully employed for drug discovery and design. This review provides a comprehensive portrayal of these machine learning techniques and of their applications in medicinal chemistry. After introducing the basic principles, alongside some application notes, of the various machine learning algorithms, the current state-of-the art of AI-assisted pharmaceutical discovery is discussed, including applications…

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1,013

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FWCI: 80.45
Percentile: 100%
References: 845

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Topics & keywords

Topics

Keywords

Drug discovery
Artificial intelligence
Virtual screening
Computer science
Repurposing
Chemistry
Data science
Machine learning

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