What question did this study set out to answer?

To develop workflows that compute absolute binding free energies for protein-ligand complexes to aid drug discovery.

Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection

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Randomized trial evaluates binding affinities and poses in large-scale drug candidate selection, indicating effective computational methods.

To develop workflows that compute absolute binding free energies for protein-ligand complexes to aid drug discovery.
Developed two computational workflows: Binding Affinity Prediction (BAP) and Pose Selector (PS).
BAP estimated binding affinities for over 4000 protein-ligand complexes from the PDBbind dataset.
PS computed binding poses and estimated non-convergence free energies for over 800,000 poses using molecular dynamics simulations.
Binding Affinity Prediction (BAP) provided consistent binding affinity estimates for 4000+ complexes.
Pose Selector (PS) generated stability estimates for over 800,000 binding poses.
The workflows created extensively large datasets of absolute binding free energies, publicly accessible for further research.

Wingbermühle et al. (2026) studied this question.

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Randomized trial evaluates binding affinities and poses in large-scale drug candidate selection, indicating effective computational methods.