Docking & Binding · Open Free Energy consortium
Full FEP network setup and execution when estimates need experimental grade.
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30min–24h
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About this model
When Boltz-2's affinity prediction puts two compounds within noise of each other and the decision is expensive, OpenFE runs the alchemical free energy calculation properly. Lomap plans the perturbation network; OpenFE executes it.
Standardized I/O contract
Every model in the Hub speaks the same contract, which is what lets the Router and the agent call any of them without special-casing.
Inputs
Receptor (PDB)
Ligand series (SMILES, one per line)
Outputs
ΔΔG per edge with statistical error.
