Covalent serine binders library
Covalent serine binders library.
10 warhead scaffolds, 4 400 compounds.
The preparation algorithm:
- Prepare a set of SMARTS queries that capture literature extracted warheads selective to serine binding – 10 SMARTS patterns prepared*
- Apply REOS filter to the entire 1.6M ChemDiv inventory to rule out the most MedChemically undesirable structural motifs
- Find structures in the filtered inventory that obey warhead SMARTS patterns
- 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:
- In total 4468 MedChem tolerable compounds, not containing the most active REOS 2. 10 warhead patterns with 3 to 3000 representative molecules in each
- Highly diverse structures are within each warhead pattern retained