Andreas Kämper

Research Interests

• Computational Immunomics
• Structure-based immunoinformatics
• Project: Immunoinformatics (Sonderforschungsbereich 685, Project B1)
• Computational Chemistry
• Computational chemistry and cheminformatics
• Computer-aided drug design
• Development/improvement of molecular docking tools
• Virtual screening techniques
• Former Projects
• Template design: de novo design and rational optimization of templates (DFG projects KA 1804/1-1 and KA 1804/1-2) in cooperation with
  • Prof. Dr. Christel M. Marian (Institute of Theoretical and Computational Chemistry, Heinrich-Heine University Düsseldorf) and
  • Dr. Joannis Apostolakis (Teaching and Research Unit Bioinformatics, Department of Computer Science, Ludwig-Maximilians University Munich).

Awards

• Best poster:
  Andreas Kämper, Joannis Apostolakis, Thomas Lengauer,
  Docking of bacterial cell-wall fragments into glycopeptide antibiotics,
  in: From genes to drugs via crystallography - Poster abstracts, 33rd crystallographic course at the E. Majorana Centre, Erice, Italy, May 23 - June 2, 2002 (Neera Borkakoti, Director), Erice Crystallography Publications, Padova, Italy, 2002, page 49. [ISBN 0-9718823-1-2]

• Cover picture: Volume 13, Issue 24 of Chemistry: A European Journal for the paper Andreas Steffen, Carolin Thiele, Simon Tietze, Christian Strassnig, Andreas Kämper, Thomas Lengauer, Gerhard Wenz, Joannis Apostolakis, Improved cyclodextrin-based receptors for camptothecin by inverse virtual screening, Chem. Eur. J. 2007, 13(24), 6801-6809.

Publications in Refereed Journals

Stephan Raub, Andreas Steffen, Andreas Kämper, Christel M. Marian
AIScore - Chemically diverse empirical scoring function employing quantum chemical binding energies of hydrogen-bonded complexes
J. Chem. Inf. Model. 2008, 48(7), 1492–1510. (DOI)

Birte Seebeck, Ingo Reulecke, Andreas Kämper, Matthias Rarey
Modeling of metal interaction geometries for protein-ligand docking
Proteins: Struct., Funct., Bioinf. 2008, 71(3), 1237-1254. (DOI)

Andreas Steffen, Maximilian Karasz, Carolin Thiele, Thomas Lengauer, Andreas Kämper, Gerhard Wenz, Joannis Apostolakis
Combined similarity and QSPR virtual screening for guest molecules of β-cyclodextrin
New J. Chem. 2007, 31(11), 1941-1949. (DOI)

Andreas Steffen, Carolin Thiele, Simon Tietze, Christian Strassnig, Andreas Kämper, Thomas Lengauer, Gerhard Wenz, Joannis Apostolakis
Improved cyclodextrin-based receptors for camptothecin by inverse virtual screening
Chem. Eur. J. 2007, 13(24), 6801-6809. (DOI)

Andreas Steffen, Andreas Kämper, Thomas Lengauer
Flexible docking of ligands into synthetic receptors using a two-sided incremental construction algorithm
J. Chem. Inf. Model. 2006, 46(4), 1695-1703. (DOI)

Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, Thomas Lengauer
Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies
J. Chem. Inf. Model. 2006, 46(2), 903-911. (DOI)

Andreas Kämper, Ina Hahndorf, Manfred Baerns
A molecular mechanics study of the adsorption of ethane and propane on V₂O₅(001) surfaces with oxygen vacancies
Top. Catal. 2000, 11/12(1-4), 77-84. (DOI)

Andreas Kämper, Aline Auroux, Manfred Baerns
A molecular mechanics study of the adsorption of ethane and propane on a V₂O₅(001) surface
Phys. Chem. Chem. Phys. 2000, 2(5), 1069-1075. (DOI)

Book Chapter

Andreas Kämper, Didier Rognan, Thomas Lengauer
Lead identification by virtual screening
in: Bioinformatics - From Genomes to Therapies, Thomas Lengauer (Editor), Wiley-VCH, Weinheim, 2007, pp. 651-704. (ISBN-13: 978-3-527-31278-8)

Ph.D. Thesis

Andreas Kämper
Molekulare Modellierung der Adsorption von Ethan und Propan an katalytischen Oberflächen von Vanadiumpentoxid
Ruhr University Bochum, Bochum, 2000. (URN)