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Is Structure-Based Drug Design Ready for Selectivity Optimization?, , , , , und . J. Chem. Inf. Model., 60 (12): 6211-6227 (2020)Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?, , und . Journal of Chemical Information and Modeling, 55 (4): 727-735 (2015)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., , , , , , , , , und 3 andere Autor(en). J. Chem. Inf. Model., 61 (3): 1412-1426 (2021)The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions., , , , , , und . J. Chem. Inf. Model., 62 (3): 703-717 (2022)Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis., , , , , , , und . J. Chem. Inf. Model., 60 (7): 3489-3498 (2020)Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics., , , , , , , , , und . J. Chem. Inf. Model., 59 (9): 3955-3967 (2019)Accurate Binding Free Energy Predictions in Fragment Optimization., , , , , , , , und . J. Chem. Inf. Model., 55 (11): 2411-2420 (2015)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, , , , , , , , , und 19 andere Autor(en). Journal of the American Chemical Society, (2015)OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins, , , , , , , , , und 6 andere Autor(en). Journal of Chemical Theory and Computation, 12 (1): 281-296 (2016)PMID: 26584231.How To Deal with Multiple Binding Poses in Alchemical Relative Protein -- Ligand Binding Free Energy Calculations, , , , , und . Journal of Chemical Theory and Computation, (2015)