Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design

Nowadays, drug design projects benefit from highly accurate protein-ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source software packages can efficiently leverage pre-exascale computing resources to screen hundreds of compounds in a matter of days. We report our results of free energy calculations on a large set of pharmaceutically relevant targets assembled to reflect industrial drug discovery projects.

Automated summary

Currently, drug design projects can benefit from molecular dynamics simulations to predict protein-ligand binding free energy accurately. By utilizing workflows based on open source software packages, it is now possible to efficiently screen hundreds of compounds in a matter of days using pre-exascale computing resources.