Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Lingle Wang, Yujie Wu, Yuqing Deng, Byungchan Kim, Levi Pierce, Goran Krilov, Dmitry Lupyan, Shaughnessy Robinson, Markus K. Dahlgren, Jeremy R. Greenwood, Donna L. Romero, C. E. Masse, Jennifer L. Knight, Thomas Steinbrecher, Thijs Beuming, Wolfgang Damm, Ed Harder, Woody Sherman, Mark Brewer, Ron Wester, Mark A. Murcko, Leah L. Frye, Ramy Farid, Lin Teng, David L. Mobley, William L. Jorgensen, B. J. Berne, Richard A. Friesner, Robert Abel (2015). Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field. Journal of the American Chemical Society, 137(7), pp. 2695-2703, DOI: 10.1021/ja512751q.
