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Lingle Wang
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2020 – today
- 2023
- [j8]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:
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. J. Chem. Inf. Model. 63(10): 3171-3185 (2023) - 2022
- [j7]Gary Tresadern
, Kanaka Tatikola, Javier Cabrera, Lingle Wang
, Robert Abel, Herman van Vlijmen
, Helena Geys:
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. J. Chem. Inf. Model. 62(3): 703-717 (2022) - 2021
- [j6]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, Thomas B. Borchardt:
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. J. Chem. Inf. Model. 61(3): 1412-1426 (2021) - 2020
- [j5]Janet L. Paulsen
, Haoyu S. Yu, Dan Sindhikara, Lingle Wang
, Todd Appleby, Armando G. Villaseñor, Uli Schmitz, Devleena Shivakumar:
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J. Chem. Inf. Model. 60(7): 3489-3498 (2020) - [j4]Steven K. Albanese
, John D. Chodera
, Andrea Volkamer
, Simon Keng, Robert Abel, Lingle Wang
:
Is Structure-Based Drug Design Ready for Selectivity Optimization? J. Chem. Inf. Model. 60(12): 6211-6227 (2020)
2010 – 2019
- 2019
- [j3]Haoyu S. Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Chuanjie Wu, Leif D. Jacobson, Edward Harder
, Robert Abel, Lingle Wang
:
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. J. Chem. Inf. Model. 59(9): 3955-3967 (2019) - 2015
- [j2]Shuai Liu, Lingle Wang, David L. Mobley
:
Is Ring Breaking Feasible in Relative Binding Free Energy Calculations? J. Chem. Inf. Model. 55(4): 727-735 (2015) - [j1]Thomas B. Steinbrecher, Markus K. Dahlgren, Daniel Cappel
, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard A. Friesner, Woody Sherman
:
Accurate Binding Free Energy Predictions in Fragment Optimization. J. Chem. Inf. Model. 55(11): 2411-2420 (2015)
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