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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/* style specs start */
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Avci, G., Jelfs, K.E. Enhancing discovery of host–guest binders.
Nat Comput Sci (2024). https://doi.org/10.1038/s43588-023-00584-2
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Published: 08 March 2024
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DOI: https://doi.org/10.1038/s43588-023-00584-2