Open access
Sep 2026
Confidence-Gated Triage: Coupling Drug–Target Affinity and ADME-T Predictions to Prioritise Compounds for Docking
A transparent pre-screen can prioritise compounds ahead of structure-based calculation at a fraction of its cost, and the uncertainty and applicability-domain terms act as an abstention mechanism rather than an accuracy gain, and that abstention is not free.
Gozde Yalcin Ozkat
· Pharmaceuticals · 0 citations