Bernd Kuhn - researchr alias

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Viewing Publication 1 - 7 from 7

2025

Comparison of Molecular Recognition in Docking Versus Experimental CSD and PDB DataAndreas Tosstorff, Bernd Kuhn. jcisd, 65(19):10390-10399, 2025. [doi]

2022

A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenariosAndreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn. jcamd, 36(10):753-765, 2022. [doi]

2020

Identification of Noncompetitive Protein-Ligand Interactions for Structural OptimizationAndreas Tosstorff, Jason C. Cole, Robin Taylor, Seth F. Harris, Bernd Kuhn. jcisd, 60(12):6595-6611, 2020. [doi]

2018

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energiesZied 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, Rommie E. Amaro. jcamd, 32(1):1-20, 2018. [doi]

2011

Rationalizing Tight Ligand Binding through Cooperative Interaction NetworksBernd Kuhn, Julian E. Fuchs, Michael Reutlinger, Martin Stahl, Neil R. Taylor. jcisd, 51(12):3180-3198, 2011. [doi]

2008

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused AnalysisKen A. Brameld, Bernd Kuhn, Deborah C. Reuter, Martin Stahl. jcisd, 48(1):1-24, 2008. [doi]

2004

Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculationsBernd Kuhn, Peter A. Kollman, Martin Stahl. jcc, 25(15):1865-1872, 2004. [doi]

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