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Covalent serine binders library

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

Covalent serine binders library

The library contains 10 various warhead scaffolds and counts 4,400 compounds.

The library development workflow comprises the following stages:

  1. SMARTS Query Preparation: Initial steps involve preparing a set of SMARTS queries designed to identify literature-derived warheads with specificity towards serine binding. 10 SMARTS patterns were elaborated for the current library.
  2. REOS Filtering: The whole 1.6 million compound inventory made by ChemDiv was subjected to REOS filtering, thus eliminating structurally unfavorable motifs.
  3. Warhead Pattern Matching: The filtered inventory was scanned to identify structures that match predefined warhead SMARTS patterns.
  4. Diversity Selection (MaxMin Algorithm): Within each set of compounds sharing a common warhead scaffold, a diversity-picking approach was employed. The selection criteria include:

a. ensuring an internal set similarity no greater than 0.4 (Tanimoto coefficient and ECFP4 fingerprint with 2048 bits).

b. prioritizing the most diverse structures for retention while similar structures were considered for ordering, facilitating the establishment of SAR for promising hits.

Library Properties:

  1. A total of 4,468 compounds with MedChem tolerability presented with the most active REOS 2 structures excluded. 10 distinct warhead patterns, each featuring 3–3,000 representative molecules.
  2. Highly diverse structures provided for each warhead pattern.
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