Alchemical-PELE: alchemical simulations tool for the calculation of relative binding energies between ligands

Borge, Miguel

Alchemical-PELE: alchemical simulations tool for the calculation of relative binding energies between ligands

License

Citation

Borge, M. Alchemical-PELE: alchemical simulations tool for the calculation of relative binding energies between ligands. 2023. handle: http://hdl.handle.net/10230/59894

This citation was generated automatically.

Abstract

Alchemical-PELE, a software for drug discovery, uses Monte Carlo simulations to overcome challenges in precise binding free energy calculations in protein-ligand complexes. It effectively explores conformational space and calculates relative binding free energies between ligands, aiding the identification of potential drug candidates. The method was tested on two protein systems, MCL1 and Tyk2. While it showed promising correlation with experimental data in MCL1, the Tyk2 system highlighted errors impacting ligand ranking, indicating the need for future method enhancements.