Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials

J Chem Inf Model. 2024 Mar 11;64(5):1481-1485. doi: 10.1021/acs.jcim.3c02031. Epub 2024 Feb 20.

Abstract

This letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural network potential and molecular mechanics methodology (NNP/MM). We compute relative binding free energies with the Alchemical Transfer Method and validate its performance against established benchmarks and find significant enhancements compared with conventional MM force fields like GAFF2.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Ligands
  • Molecular Dynamics Simulation*
  • Neural Networks, Computer
  • Protein Binding
  • Proteins* / chemistry
  • Thermodynamics

Substances

  • Ligands
  • Proteins