Free Energy Methods in Drug Discovery: Current State and Future Directions

Panoramic Review of Free Energy Methods. Continuous improvement in both hardware and software has resulted in the widespread use of rigorous free energy methodologies in the field of drug discovery. Given this, the practitioner, development, and commercial communities find themselves in ever closer collaboration working to apply these methodologies in the search for novel therapeutic agents. This work presents contributions from expert leaders across the free energy field and explores both the current and possible future states of method development, application, and utilization. Researchers engaged in computational, physical, and pharmaceutical research will find this collection valuable.