Chemistry

Automated relative binding free energy calculations from SMILES to ΔΔG

J. H. Moore, C. Margreitter, et al.

This innovative research by J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, and Vytautas Gapsys presents an automated end-to-end workflow for calculating binding free energies from SMILES strings, demonstrating the effectiveness of both commercial and open-source docking engines in generating highly correlated poses with experimental data.