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D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Z. Gaieb, S. Liu, S. Gathiaka, M. Chiu, H. Yang, C. Shao, V. Feher, W. Walters, B. Kuhn, M. Rudolph, S. Burley, M. Gilson, and R. Amaro. J. Comput. Aided Mol. Des., 32 (1): 1-20 (2018)

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Bernd Kühn

Bernd Kuhn

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D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.Z. Gaieb, S. Liu, S. Gathiaka, M. Chiu, H. Yang, C. Shao, V. Feher, W. Walters, B. Kuhn, M. Rudolph and 3 other author(s). J. Comput. Aided Mol. Des., 32 (1): 1-20 (2018)Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization.A. Tosstorff, J. Cole, R. Taylor, S. Harris, and B. Kuhn. J. Chem. Inf. Model., 60 (12): 6595-6611 (2020)Rationalizing Tight Ligand Binding through Cooperative Interaction Networks.B. Kuhn, J. Fuchs, M. Reutlinger, M. Stahl, and N. Taylor. J. Chem. Inf. Model., 51 (12): 3180-3198 (2011)A Medicinal Chemist’s Guide to Molecular InteractionsC. Bissantz, B. Kuhn, and M. Stahl. Journal of Medicinal Chemistry, 53 (14): 5061-5084 (2010)PMID: 20345171.Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis.K. Brameld, B. Kuhn, D. Reuter, and M. Stahl. Journal of Chemical Information and Modeling, 48 (1): 1-24 (2008)A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.A. Tosstorff, M. Rudolph, J. Cole, M. Reutlinger, C. Kramer, H. Schaffhauser, A. Nilly, A. Flohr, and B. Kuhn. J. Comput. Aided Mol. Des., 36 (10): 753-765 (2022)Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.B. Kuhn, P. Kollman, and M. Stahl. J. Comput. Chem., 25 (15): 1865-1872 (2004)

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Disambiguation of "Kuhn, Bernd"

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D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Please choose a person to relate this publication to

Bernd Kühn

Bernd Kuhn

Bernd Kuhn

Bernd Kuhn

Bernd Kuhn

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Kuhn, Bernd"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Please choose a person to relate this publication to

Bernd Kühn

Bernd Kuhn

Bernd Kuhn

Bernd Kuhn

Bernd Kuhn

Other publications of authors with the same name

Disambiguation

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URL
DOI
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D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.