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  1. Krüger DM, Glas A, Bier D, Pospiech N, Wallraven K, Dietrich L, Ottmann C, Koch O*, Hennig S*, Grossmann TN* "Structure-Based Design of Non-Natural Macrocyclic Peptides that Inhibit Protein-Protein Interactions" J Med Chem. 2017 [link] accepted

  2. Kaitsiotou H, Keul M, Hardick J, Mühlenberg T, Ketzer J, Ehrt C, Krüll J, Medda F, Koch O, Giordanetto F, Bauer S*, Rauh D* "Inhibitors to overcome secondary mutations in the stem cell factor receptor KIT" J Med Chem. 2017 [link] accepted

  3. Flade S, Jasper J, Gieß M, Juhasz M, Dankers A, Kubik G, Koch O*, Weinhold E*, Summerer D* "The N6-Position of Adenine Is a Blind Spot for TAL-Effectors That Enables Effective Binding of Methylated and Fluorophore-Labeled DNA" ACS Chem. Bio. 2017 [link]

  4. Mejuch T, Garivet G, Hofer W, Kaiser N, Fansa E K, Ehrt C, Koch O, Baumann M, Ziegler S, Wittinghofer A, Waldmann H "Small-Molecule Inhibition of the UNC119-Cargo Interaction" Angew Chem Int Ed Engl. 2017 [link]

  5. Schäfer T, Kriege N, Humbeck L, Klein K, Koch O*, Mutzel P* "Scaffold Hunter: An evolving visual analytics framework for drug discovery" J. Cheminf. 2017 9: 28 [link]

  6. Patel H, Brinkjost T, Koch O "PyGOLD: A python based API for docking based virtual screening workflow generation" Bioinformatics 2017 [link]

  7. Walter A, Helmer R, Loaëc N, Preu L, Meijer L, Kunick C, Koch O* "Identification of CLK1 inhibitors by a fragment-linking based virtual screening" Mol. Inf. 2017 [link]


  1. Voss A, Krüger DM, Koch O, Wu Y-W* "Spatiotemporal imaging of small GTPases activity in live cells" Proc. Natl. Acad. Sci. USA 2016 113(50): 14348-14353 [link]

  2. Maurer S, Giess M, Koch O, Summerer D* "Interrogating Key Positions of Size-Reduced TALE Repeats Reveals a Programmable Sensor of 5-Carboxylcytosin." ACS Chem. Bio. 2016 11(12): 3294-3299 [link]

  3. Humbeck L, Koch O* "What can we learn from bioactivity data? Cheminformatics tools and applications in chemical biology research" ACS Chem. Bio. 2016 2017; 12(1): 23-35 [link]

  4. Orban O C F, Korn R S, Benítez D, Medeiros A, Preu L, Loaëc N, Meijer L, Koch O, Comini M A*, Kunick C* "5-Substituted 3-chlorokenpaullone derivatives are potent inhibitors of Trypanosoma brucei bloodstream forms." Bioorg. Med. Chem. 2016 24(16): 3790-800 [link]

  5. Zhao L, Ehrt C, Koch O, Wu Y W "One-Pot N2C/C2C/N2N Ligation to Trap Weak Protein-Protein Interactions." Angew. Chem. Int. Ed. Engl. 2016 55(28): 8129-8133 [link]

  6. Ehrt C, Brinkjost T, Koch O* "Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design" JMedChem 2016 59: 4121-4151 [link]

  7. Terwege T, Hanekamp W, Garzinsky D, König S, Koch O, Lehr M "ω-Imidazolyl- and ω-Tetrazolylalkylcarbamates as Inhibitors of Fatty Acid Amide Hydrolase: Biological Activity and in vitro Metabolic Stability." ChemMedChem. 2016 11: 429-443 [link]


  1. Pelay-Gimeno M, Glas A, Koch O, Grossmann T N "Structure-based design of inhibitors of protein‒protein interactions: Mimicking peptide-binding epitope" Angew. Chem. Int. Ed. 2015 54(31): 8896-8927 [link]

  2. Längle D, Marquadt V, Heider E, Vigante B, Duburs G, Luntena I, Flötgen D, Golz C, Strohmann C, Koch O, Schade D* "Design, synthesis and 3D-QSAR studies of novel 1,4-dihydropyridines as TGFβ/Smad inhibitors." Eur. J. Med. Chem. 2015 95: 249-266 [link]


  1. Maiwald F, Benítez D, Charquero D, Dar MA, Erdmann H, Preu L, Koch O, Hölscher C, Loaëc N, Meijer L, Comini MA*, Kunick C* "9- and 11-substituted 4-azapaullones are potent and selective inhibitors of African trypanosoma." Eur. J. Med. Chem. 2014 83 C: 274-283 [link]

  2. Schade D*, Kotthaus J, Riebling L, Kotthaus J, Müller-Fielitz H, Raasch W, Koch O, Seidel N, Schmidtke M, Clement B "Development of novel potent orally bioavailable oseltamivir derivatives active against resistant influenza" A. J. Med. Chem. 2014 57(3): 759-769 [link]


  1. Klein K, Koch O, Kriege N*, Mutzel P, Schäfer T "Visual Analysis of Biological Activity Data with Scaffold Hunter." Molecular Informatics 2013 [link]

  2. Koch O*, Jäger T, Heller K, Khandavalli PC, Pretzel J, Becker K, Flohé L, Selzer PM "Identification of M. tuberculosis Thioredoxin Reductase Inhibitors Based on High-Throughput Docking Using Constraints." J Med Chem. 2013 27; 56(12): 4849-4859 [link]

  3. Koch O*, Cappel D, Nocker M, Jäger T, Flohé L, Sotriffer CA, Selzer PM "Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase." PLoS One. 2013 8(2): e56788 [link]


  1. Koch O* "Advances in the prediction of turn structures in peptides and proteins." Molecular Informatics. 2012 31(9): 624-630 (invited) [link]

  2. Koch O*, Selzer PM "Einen widerstandsfähigen Organismus mit modernen Waffen bekämpfen: Biologie der Mykobakterien und neue molekulare Targets." Pharmazie in unserer Zeit 2012 41(1): 19-26 (invited)


  1. Koch O* "The Use of Secondary Structure Element Information in Drug Design: Polypharmacology and Conserved Motifs in Protein-Ligand Binding and Protein-Protein Interfaces." Future Medicinal Chemistry, 2011 3(6): 699-708 [link]

  2. Koch O*, Cole J* "An automated method for consistent helix assignment using turn information." Proteins 2011 79(5): 1416-1426 [link]


  1. Koch O, Cole J, Block P, Klebe G* "Secbase: database module to retrieve secondary structure elements with ligand binding motifs." J. Chem. Inf. Model. 2009 49(10): 2388-240.2 [link]

  2. Koch O, Klebe G* "Turns revisited: a uniform and comprehensive classification of normal, open, and reverse turn families minimizing unassigned random chain portions." Proteins 2009 74(2): 353-367 [link]

  3. Meissner M, Koch O, Klebe G, Schneider G* "Prediction of turn types in protein structure by machine-learning classifiers." Proteins 2009 74(2): 344-352 [link]


  1. Koch O, Bocola M, Klebe G* "Cooperative effects in hydrogen-bonding of protein secondary structure elements: a systematic analysis of crystal data using Secbase." Proteins 2005 61(2): 310-317 [link]


Authored and edited books, books and non-peer reviewed articles

  1. Kriege N, Humbeck L, Koch O* "Chemical similarity and sub structure search" In Encyclopedia of Bioinformatics and Computational Biology, Ranganathan S, Nakai K, Schönbach C, Gribskov M (Editors) Elsevier 2017 (in press)

  2. Brinkjost T, Ehrt C, Koch O* "Binding Site Comparison – Software and Applications" In Encyclopedia of Bioinformatics and Computational Biology, Ranganathan S, Nakai K, Schönbach C, Gribskov M (Editors) Elsevier 2017 (in press)

  3. Selzer PM, Marhöfer RJ, Koch O "Angewandte Bioinformatik - Eine Einführung" 2. Edition Springer Spektrum, Berlin, Germany 2017 (in press)

  4. Selzer PM, Marhöfer RJ, Koch O "Applied Bioinformatics - An Introduction" 2. Edition Springer Spektrum, Berlin, Germany 2017 (in press)

  5. Jäger T, Koch O, Flohé L(Eds) "Trypanosomatid Diseases: Molecular Routes to Drug Discovery" Wiley-VCH, Weinhein, Germany 2013 [link]

  6. Koch O*, Jäger T, Flohé L, Selzer PM "Inhibition of trypanothione synthetase as therapeutic concept" Jäger T, Koch O, Flohé L (Eds) "In Trypanosomatid Diseases: Molecular Routes to Drug Discovery"bWiley-VCH, Weinhein, Germany 2013 429-443 [link]

  7. Koch O*, Selzer PM "Einen widerstandsfähigen Organismus mit modernen Waffen bekämpfen: Biologie der Mykobakterien und neue molekulare Targets." Pharmazie in unserer Zeit 2012 41(1): 19-26 (invited) [link]

  8. Koch O* "Protein-Ligand-Komplexe und Proteine dreidimensional." Nachrichten aus der Chemie. 2009 57(12): 1211-1213 (invited) [link]

  9. Koch O* "Die dreidimensionale Welt der Moleküle." Nachrichten aus der Chemie. 2009 57(9): 894-896 (invited) [link]



  1. "Analysing the framework of protein ligand interactions: Ligand sensing cores and privileged scaffolds." Pharmaceutical Institute 06/2016 University of Bonn, Germany (invited talk)

  2. "Identification of privileged scaffolds and recurring folding patterns in proteins." Department of Pharmaceutical and Medicinal Chemistry 06/2016 University of Münster, Germany (invited talk)

  3. "Identification of privileged scaffolds and recurring folding patterns in proteins." Fifth Annual Symposium of the Riken 04/2016 Max Planck Joint Research Center Berlin, Germany

  4. "Identification of privileged scaffolds and recurring folding patterns in proteins." Frontiers in Medicinal Chemistry 03/2016 Bonn, Germany

  5. "The search for ligand sensing cores: Using secondary structure element information in drug design." ChemBioMed V Symposium 11/2015 Mainz, Germany (invited talk)

  6. "The search for ligand sensing cores." Bayer CropScience 05/2015 Monheim, Germany (invited talk)

  7. "Rational approaches towards protein-protein interaction modulators: constrained high-throughput docking" 9th Drug Design & Medicinal Chemistry Conference 05/2015 Berlin, Germany (invited talk)

  8. "Targeting protein-protein interactions using computational methods: A new player in the fight against tuberculosis." Max Planck Institute for Terrestrial Microbiology 01/2014 Marburg, Germany (invited talk)

  9. "Target-focused libraries with increased hit rates towards protein-protein interaction inhibitors." DPhG-Jahrestagung 10/2013 Freiburg, Germany

  10. "Development and application of computer-based methods in drug design and discovery." Symposium of the Chemical Genomics Centre, Max Planck Institute of Molecular Physiology 06/2013 Dortmund, Germany

  11. "The use of computer-based methods in drug design: targeting trypanosomatid diseases." Faculty of Pharmacy, Technical University Carolo-Wilhelmina 12/2012 Braunschweig, Germany (invited talk)

  12. "Predicting drug polypharmacology using secondary structure element information" 243rd ACS National Meeting 05/2012 San Diego, CA, USA (invited talk)

  13. "Blocking Protein-Protein Interactions: The Identification of Repetitive Turn Structures as Basis for Inhibitor Building Blocks." 7. German Conference on Chemoinformatics 11/2011 Goslar, Germany

  14. "COST Action CM-0801: New Drugs for Neglected Diseases." MipTec 09/2011 Basel, Switzerland (invited talk)

  15. "DrugscoreMaps: A graphical method for SAR analysis, active/inactive separation, binding mode analysis and docking pose evaluation using protein-ligand interaction fingerprints." The 9th International Conference on Chemical Structures 06/2011 Noordwijkerhout, Netherlands

  16. "Tuberculosis and Trypanosoma diseases: The Application of computer-based methods in the search for new drugs". In the context of the DPhG series of lectures, Faculty of Pharmacy, Eberhard Karls-University 04/2011 Tübingen, Germany (invited talk)

  17. "A New Player in the Fight against Tuberculosis: Thioredoxin Reductase Inhibitors with High Bioactivity on M. tuberculosis." Frontiers in Medicinal Chemistry 03/2011 Saarbrücken, Germany

  18. "Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations" 6. German Conference on Chemoinformatics 11/2010 Goslar, Germany

  19. "Having a closer look into trypanothione biosynthesis - A computational analysis using molecular dynamic simulations" 2nd Joint Expert Meeting, COST Action CM0801, "New drugs for Neglected Diseases" 05/2010 Siena, Italy

  20. "Secbase - A novel tool to correlate secondary structure elements with ligand binding" CCDC User Group Meeting 06/2009 Cambridge, UK (invited talk)

  21. "What makes the difference? A computational approach to explain varying paullone inhibition activity on trypanothione synthetase from different species." 10th Drug Design and Development Seminar 02/2009 Schloss Rauischholzhausen, Germany

  22. "Turns revisited: Clustering turn structures using ESOMs leads to a uniform classification for open, normal and reverse turn families" The 8th International Conference on Chemical Structures 06/2008 Noordwijkerhout, Netherlands

  23. "Secbase and DrugscoreMaps - useful tools for structure-based drug design" Center for Bioinformatics, University of Hamburg 04/2008 Hamburg, Germany (invited talk)