Is Ring Breaking Feasible in Relative Binding Free Energy Calculations? - Shuai Liu; Lingle Wang; David L. Mobley (J. Chem. Inf. Model., 2015)

Accurate Binding Free Energy Predictions in Fragment Optimization. - Thomas B. Steinbrecher; Markus K. Dahlgren; Daniel Cappel; Teng Lin; Lingle Wang; Goran Krilov; Robert Abel; Richard A. Friesner; Woody Sherman (J. Chem. Inf. Model., 2015)

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. - Haoyu S. Yu; Cen Gao; Dmitry Lupyan; Yujie Wu; Takayuki Kimura; Chuanjie Wu; Leif D. Jacobson; Edward Harder; Robert Abel; Lingle Wang (J. Chem. Inf. Model., 2019)

Is Structure-Based Drug Design Ready for Selectivity Optimization? - Steven K. Albanese; John D. Chodera; Andrea Volkamer; Simon Keng; Robert Abel; Lingle Wang (J. Chem. Inf. Model., 2020)

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. - Janet L. Paulsen; Haoyu S. Yu; Dan Sindhikara; Lingle Wang; Todd Appleby; Armando G. Villaseñor; Uli Schmitz; Devleena Shivakumar (J. Chem. Inf. Model., 2020)

Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series. - Richard S. Hong; Alessandra Mattei; Ahmad Y. Sheikh; Rajni Miglani Bhardwaj; Michael A. Bellucci; Keith F. McDaniel; M. Olivia Pierce; Guangxu Sun; Sizhu Li; Lingle Wang; Sayan Mondal; Jianguo Ji; et al. (J. Chem. Inf. Model., 2021)

The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. - Gary Tresadern; Kanaka Tatikola; Javier Cabrera; Lingle Wang; Robert Abel; Herman van Vlijmen; Helena Geys (J. Chem. Inf. Model., 2022)

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. - Wei Chen; Di Cui; Steven V. Jerome; Mayako Michino; Eelke B. Lenselink; David J. Huggins; Alexandre Beautrait; Jeremie Vendome; Robert Abel; Richard A. Friesner; Lingle Wang (J. Chem. Inf. Model., 2023)

Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands. - Ara M. Abramyan; Anna Bochicchio; Chuanjie Wu; Wolfgang Damm; David R. Langley; Devleena Shivakumar; Dmitry Lupyan; Lingle Wang; Edward Harder; Eliud O. Oloo (J. Chem. Inf. Model., 2025)

Predicting Resistance to Small Molecule Kinase Inhibitors. - Anu Nagarajan; Katherine Amberg-Johnson; Evan Paull; Kunling Huang; Phani Ghanakota; Asela Chandrasinghe; Jackson Chief Elk; Jared M. Sampson; Lingle Wang; Robert Abel; Steven K. Albanese (J. Chem. Inf. Model., 2025)

Leveraging the Thermodynamics of Protein Conformations in Drug Discovery. - Bin W. Zhang; Mikolai Fajer; Wei Chen; Francesca Moraca; Lingle Wang (J. Chem. Inf. Model., 2025)