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. 2022 Mar;4(3):189-191.
doi: 10.1038/s42256-022-00465-9. Epub 2022 Mar 7.

Dual Use of Artificial Intelligence-powered Drug Discovery

Fabio Urbina  1 , Filippa Lentzos  2 , Cédric Invernizzi  3 , Sean Ekins  1
Affiliations

Dual Use of Artificial Intelligence-powered Drug Discovery

Fabio Urbina et al. Nat Mach Intell. 2022 Mar.

Abstract

An international security conference explored how artificial intelligence (AI) technologies for drug discovery could be misused for de novo design of biochemical weapons. A thought experiment evolved into a computational proof.

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Conflict of interest statement

Competing interests F.U. and S.E. work for Collaborations Pharmaceuticals, Inc. F.L. and C.I. have no conflicts of interest.

Figures

Figure 1.
Figure 1.
A t-SNE plot visualization of the LD50 dataset (cyan) and top 2000 MegaSyn AI-generated and predicted toxic molecules (salmon) illustrating VX (purple and 2D structure). Many of the molecules generated are predicted as more toxic in vivo in the animal model than VX (histogram showing cutoff for VX LD50).
See this image and copyright information in PMC

References

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