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, Mark A. Murcko 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
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
A Series of Organic–Inorganic Hybrid Compounds [(C<sub>2</sub>H<sub>5</sub>)<sub>4</sub>N]InCl<sub>4–<i>x</i></sub>Br<sub><i>x</i></sub> (<i>x</i> = 0, 2, 4): Synthesis, Crystal Structure, and Nonlinear Optical PropertiesXian Liu, Qi Wu, Xin‐Yao Yu et al.|Inorganic Chemistry|2020Cited by 35