A pipeline that starts absolute binding free energy simulations from Boltz-predicted protein-ligand complexes reaches sub-1 kcal/mol mean unsigned error on four kinase targets.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.comp-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Boltz-ABFE: Free Energy Perturbation without Crystal Structures
A pipeline that starts absolute binding free energy simulations from Boltz-predicted protein-ligand complexes reaches sub-1 kcal/mol mean unsigned error on four kinase targets.