A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios - Andreas Tosstorff; Markus G. Rudolph; Jason C. Cole; Michael Reutlinger; Christian Kramer; Hervé Schaffhauser; Agnès Nilly; Alexander Flohr; Bernd Kuhn (J. Comput. Aided Mol. Des., 2022)

Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization - Andreas Tosstorff; Jason C. Cole; Robin Taylor; Seth F. Harris; Bernd Kuhn (J. Chem. Inf. Model., 2020)

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies - Zied Gaieb; Shuai Liu; Symon Gathiaka; Michael Chiu; Huanwang Yang; Chenghua Shao; Victoria A. Feher; W. Patrick Walters; Bernd Kuhn; Markus G. Rudolph; Stephen K. Burley; Michael K. Gilson; et al. (J. Comput. Aided Mol. Des., 2018)

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks - Bernd Kuhn; Julian E. Fuchs; Michael Reutlinger; Martin Stahl; Neil R. Taylor (J. Chem. Inf. Model., 2011)

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis - Ken A. Brameld; Bernd Kuhn; Deborah C. Reuter; Martin Stahl (J. Chem. Inf. Model., 2008)

Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations - Bernd Kuhn; Peter A. Kollman; Martin Stahl (J. Comput. Chem., 2004)