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Table 1 Different Caspyrus versions

From: Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design

Name

Centroids

Molecules

Caspyrus1k

1000

82,352

Caspyrus10k [16]

10,000

280,956

Caspyrus20k

20,000

371,231

Caspyrus50k

50,000

491,422

  1. Overview of the selected cluster centroids per Caspyrus dataset and their overall represented molecules
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Journal of Cheminformatics

ISSN: 1758-2946

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