Dec. 15, 2017

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently,…