Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force FieldLingle Wang, Robert Abel, Dmitry Lupyan et al.|Journal of the American Chemical Society|2015Cited by 1.4k
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 InhibitorsLingle Wang, Robert Abel, Lin Teng et al.|Journal of Chemical Theory and Computation|2013Cited by 221
Lead optimization mapper: automating free energy calculations for lead optimizationShuai Liu, David L. Mobley, Robert Abel et al.|Journal of Computer-Aided Molecular Design|2013Cited by 155
Accurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle Wang, Robert Abel, Richard A. Friesner et al.|Journal of Chemical Theory and Computation|2016Cited by 143
Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net ChargesWei Chen, Lingle Wang, Robert Abel et al.|Journal of Chemical Theory and Computation|2018Cited by 124