Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 61, Issue 3, Pages 638-649Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jmedchem.7b00681
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Funding
- Research Training Program (RTP) grant from the Australian Government
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Underpinning all drug discovery projects is the interaction between a drug and its target, usually a protein. Thus, improved methods for predicting the magnitude of protein-ligand interactions have the potential to improve the efficiency of drug development. In this review, we describe the principles of free energy methods used for the calculation of protein-ligand binding free energies, the challenges associated with these methods, and recent advances developed to address these difficulties. We then present case studies from 2005 to 2017, each demonstrating that alchemical free energy methods can assist rational drug design projects. We conclude that alchemical methods are becoming a feasible reality in medicinal chemistry research due to improved computational resources and algorithms and that alchemical free energy predictions methods are close to becoming a mainstream tool for medicinal chemists.
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