Rigorous absolute binding free energy (ABFE) calculations are increasingly gaining attention as an important component of modern virtual screening (VS) efforts. This article from Prof. Gilson’s lab nicely illustrates how enrichment of actives can be improved using ABFE methods.
We at Binary Star Research Services routinely employ ABFE methods in VS projects. We always welcome pharmaceutical companies for discussions on their computational chemistry requirements. We are always looking for establishing new industry collaborations.