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 - Tập 137 Số 7 - Trang 2695-2703 - 2015
Lingle Wang1, Yujie Wu1, Yuqing Deng1, Byungchan Kim1, Levi Pierce1, Goran Krilov1, Dmitry Lupyan1, Shaughnessy Robinson1, Markus K. Dahlgren1, Jeremy R. Greenwood1, Donna L. Romero2, C. E. Masse2, Jennifer L. Knight1, Thomas Steinbrecher1, Thijs Beuming1, Wolfgang Damm1, Ed Harder1, Woody Sherman1, Mark Brewer1, Ron Wester2, Mark A. Murcko1, Leah L. Frye1, Ramy Farid1, Lin Teng1, David L. Mobley3, William L. Jorgensen4, B. J. Berne5, Richard A. Friesner5, Robert Abel1
1Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States
2Nimbus Discovery, 25 First Street, Suite 404, Cambridge, Massachusetts 02141, United States
3Departments of Pharmaceutical Sciences and Chemistry, University of California—Irvine, Irvine, California 92697, United States
4Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States
5Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

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