Data-driven machine learning models can rapidly generate biomolecular structures and propose conformational ensembles for recognition events with high predictive performance.
Published July 17, 2026, this perspective argues that quantitative prediction of biomolecular recognition requires moving beyond static structures to ensemble-based thermodynamic and kinetic observables. It reviews physics-based sampling under approximate Hamiltonians and modern machine learning models that learn from structural and bioactivity data.
- Impact 30%
- 49
- Evidence 25%
- 95
- Scale 20%
- 35
- Confidence 15%
- 87
- Recency 10%
- 84
Updated Jul 17, 2026 · TRV-2026-0244
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