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(Schrodinger (United States)), Robert Abel(Schrodinger (United States)), Dmitry Lupyan(Schrodinger (United States)), David L. Mobley(University of California, Irvine), Ed Harder(Schrodinger (United States)), Levi Pierce(Schrodinger (United States)), Richard A. Friesner(Columbia University), Wolfgang Damm(Schrodinger (United States)), Lin Teng(Schrodinger (United States)), Mark Brewer(Schrodinger (United States)), Mark A. Murcko(Schrodinger (United States)), Thijs Beuming(Schrodinger (United States)), Goran Krilov(Schrodinger (United States)), Thomas Steinbrecher(Schrodinger (United States)), William L. Jorgensen(Yale University), Ramy Farid(Schrodinger (United States)), B. J. Berne(Columbia University), Yujie Wu(Schrodinger (United States)), Markus K. Dahlgren(Schrodinger (United States)), Jeremy R. Greenwood(Schrodinger (United States)), Woody Sherman(Schrodinger (United States)), Donna L. Romero(Foundation for Ichthyosis and Related Skin Types), Jennifer L. Knight(Schrodinger (United States)), Yuqing Deng(Schrodinger (United States)), Byungchan Kim(Schrodinger (United States)), C. E. Masse(Foundation for Ichthyosis and Related Skin Types), Ron Wester(Foundation for Ichthyosis and Related Skin Types), Shaughnessy Robinson(Schrodinger (United States)), Leah L. Frye(Schrodinger (United States))

Journal of the American Chemical Society

January 27, 2015

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