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Host–guest binding

Enhancing discovery of host–guest binders

Nature Computational Science volume 4, pages 161–162 (2024)Cite this article

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Determining what guest can effectively bind in a host, or the reverse, is a central challenge in chemistry. To address this, an electron-density-based transformer method of generating and optimizing host–guest binders is proposed, applied to two different host systems and validated by experiment.

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Fig. 1: Discovery of host–guest binders through artificial-intelligence-guided optimization.

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Authors and Affiliations

  1. Molecular Sciences Research Hub, Imperial College London, London, UK

    Gokay Avci & Kim E. Jelfs

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  1. Gokay Avci
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  2. Kim E. Jelfs
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Correspondence to Kim E. Jelfs.

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The authors declare no competing interests.

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Avci, G., Jelfs, K.E. Enhancing discovery of host–guest binders. Nat Comput Sci 4, 161–162 (2024). https://doi.org/10.1038/s43588-023-00584-2

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