Has Drug Design Augmented by Artificial Intelligence Become a Reality?

Hongming Chen; Ola Engkvist

doi:10.1016/j.tips.2019.09.004

Has Drug Design Augmented by Artificial Intelligence Become a Reality?

Trends Pharmacol Sci. 2019 Nov;40(11):806-809. doi: 10.1016/j.tips.2019.09.004. Epub 2019 Oct 16.

Authors

Hongming Chen¹, Ola Engkvist²

Affiliations

¹ Hit Discovery, Discovery Sciences, Biopharmaceutics R&D, AstraZeneca, Gothenburg, Sweden. Electronic address: Hongming.chen71@hotmail.com.
² Hit Discovery, Discovery Sciences, Biopharmaceutics R&D, AstraZeneca, Gothenburg, Sweden.

PMID: 31629547
DOI: 10.1016/j.tips.2019.09.004

Abstract

The application of artificial intelligence (AI) to drug discovery has become a hot topic in recent years. Generative molecular design based on deep learning is a particular an area of attention. Zhavoronkov et al. recently published a novel approach in which de novo molecular design based on deep learning was used to discover novel potent DDR1 kinase inhibitors. It took 21 days from model building to compound design, and a total of six AI-designed compounds were synthesized and tested. The study highlights how quickly the field of AI-designed compounds is developing, and we can expect further developments in the coming years.

Keywords: DDR1; GENTRL; deep learning; drug design; drug discovery.

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MeSH terms

Artificial Intelligence*
Deep Learning
Drug Design*
Drug Discovery