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Covalent serine binders library

Preferred format:
Desirable size of the custom library selection:
  • Mg
  • uMol

Covalent serine binders library.
10 warhead scaffolds, 4 400 compounds.

The preparation algorithm:

  1. Prepare a set of SMARTS queries that capture literature extracted warheads selective to serine binding – 10 SMARTS patterns prepared*
  2. Apply REOS filter to the entire 1.6M ChemDiv inventory to rule out the most MedChemically undesirable structural motifs
  3. Find structures in the filtered inventory that obey warhead SMARTS patterns
  4. Within each warhead scaffold set apply diversity picking (MaxMin algo):
  •    a. The internal set similarity is no more than 0.4 (Tanimoto, ECFP4 2048)
  •    b. The most diverse structures are retained, the rest similar structures can be ordered to establish SAR for the promising hits at hand

The library properties:

  1. In total 4468 MedChem tolerable compounds, not containing the most active REOS 2. 10 warhead patterns with 3 to 3000 representative molecules in each
  2. Highly diverse structures are within each warhead pattern retained
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