ZINC Biogenic Libraries

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The ZINC Natural Product Like library is a collection of commercially available compounds that are natural products, strongly ressemble natural products, or have signifcant substructures that are like natural products.

Assembly

  • 1. commercially available natural products (based on ZINC subset 98)
  • 2. Tanimoto 80% similarity to any NP (rdkit path based fingerprints, 2048 bits)
  • 3. Fragment NPs into 10+ atom fragments (Ertl method).
  • 3a. Tanimoto 80% similarity to any NP-fragment. (rdkit path based fingerprints, 2048 bits)
  • 3b. NPs having strict substructure of 10+ atom fragment.

Inspiration

inspired by the work of Hert et la. Also Dortmund Group. Also Reses paper.

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