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Virtual libraries

The ‘Big Bang’ of the chemical universe

Modern drug discovery relies upon intelligent exploration of ‘in stock’ and ‘on demand’ virtual libraries of compounds. A comparative analysis highlights the explosive expansion of accessible chemical space and also reveals challenges and opportunities arising for computational drug discovery.

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Fig. 1: Expansion trajectory for the ZINC library.

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Correspondence to Artem Cherkasov.

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Cherkasov, A. The ‘Big Bang’ of the chemical universe. Nat Chem Biol (2023). https://doi.org/10.1038/s41589-022-01233-x

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