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physics.chem-ph2025
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
Francesc Sabanés Zariquiey, Stephen E. Farr, Stefan Doerr +1
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand…
physics.chem-ph2019★ 1 cited
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Raimondas Galvelis, Stefan Doerr, Joao M. Damas +2
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecule…