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

Has Drug Design Augmented by Artificial Intelligence Become a Reality?

Hongming Chen  1 , Ola Engkvist  2
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Has Drug Design Augmented by Artificial Intelligence Become a Reality?

Hongming Chen et al. Trends Pharmacol Sci. 2019 Nov.

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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  • Deep learning enables rapid identification of potent DDR1 kinase inhibitors.
    Zhavoronkov A, Ivanenkov YA, Aliper A, Veselov MS, Aladinskiy VA, Aladinskaya AV, Terentiev VA, Polykovskiy DA, Kuznetsov MD, Asadulaev A, Volkov Y, Zholus A, Shayakhmetov RR, Zhebrak A, Minaeva LI, Zagribelnyy BA, Lee LH, Soll R, Madge D, Xing L, Guo T, Aspuru-Guzik A. Zhavoronkov A, et al. Nat Biotechnol. 2019 Sep;37(9):1038-1040. doi: 10.1038/s41587-019-0224-x. Epub 2019 Sep 2. Nat Biotechnol. 2019. PMID: 31477924

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