In silico building-block selection widens the diversity of a 403,200-member peptide-like DEL
- A three-cycle, peptide-like DEL of 403,200 compounds was built, with a chemical space model of 4,774 commercial amino acids used to find under-represented building blocks.
- Affinity selections were run against three targets to compare library performance.
- Selection against carbonic anhydrase II recovered the known sulfonamide pharmacophore, supporting the computational design approach.
💡 Points
Recovering the sulfonamide on CA II is the expected sanity check, not proof of lead-like coverage. Peptide-like DELs often return big, polar hits, so what I'd judge is how many selected compounds sit in usable property space off-DNA, and how the two other targets behaved.