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General validation strategy #2

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robinschmid opened this issue May 5, 2023 · 1 comment
Open

General validation strategy #2

robinschmid opened this issue May 5, 2023 · 1 comment

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@robinschmid
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Discussions on the general validation strategy:

  • Top n submissions
  • Exact hit
  • Closeness: Structure could use MCS-% (most common substructure)
@lfnothias
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In addition to CXSmiles, distance between the target and putative fingerprint would work. This can be automated quite easily at scale and use different fingerprinting.

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@robinschmid @lfnothias