Clayton W. Moore

Lacuna: Cryptic Binding Pocket Discovery via Conformational Ensemble Analysis

Cryptic binding sites are detected but not ranked: coverage, conversion, and detector consensus

Pockets from a protein language model at locations where geometry finds no concavity improves single-structure recovery by 8.5% (95% CI +4.0 to +13.6) on test-fold data, and lets a five-conformer ensemble match a twenty-conformer one at a third of the wall clock.