T Lengauer

Summary

Country: Germany

Publications

  1. ncbi request reprint Computational methods for biomolecular docking
    T Lengauer
    Institute for Algorithms and Scientific Computing SCAI, German National Research Center for Information Technology GMD, Sankt Augustin, Germany
    Curr Opin Struct Biol 6:402-6. 1996
  2. ncbi request reprint Protein structure prediction methods for drug design
    T Lengauer
    Institute for Algorithms and Scientific Computing, GMD, National Research Center for Information Technology, Sankt Augustin, Germany
    Brief Bioinform 1:275-88. 2000
  3. ncbi request reprint Docking of hydrophobic ligands with interaction-based matching algorithms
    M Rarey
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany
    Bioinformatics 15:243-50. 1999
  4. ncbi request reprint CASP2 experiences with docking flexible ligands using FlexX
    B Kramer
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, Germany
    Proteins . 1997
  5. ncbi request reprint A simple iterative approach to parameter optimization
    A Zien
    GMD German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin
    J Comput Biol 7:483-501. 2000
  6. ncbi request reprint FlexE: efficient molecular docking considering protein structure variations
    H Claussen
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany
    J Mol Biol 308:377-95. 2001
  7. ncbi request reprint The particle concept: placing discrete water molecules during protein-ligand docking predictions
    M Rarey
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin, Germany
    Proteins 34:17-28. 1999
  8. ncbi request reprint Detection of distant structural similarities in a set of proteins using a fast graph-based method
    I Koch
    Institute for Algorithms and Scientific Computing, GMD German National Research Center for Information Technology, St Augustin, Germany
    Proc Int Conf Intell Syst Mol Biol 5:167-78. 1997
  9. ncbi request reprint FLEXS: a method for fast flexible ligand superposition
    C Lemmen
    Institute for Algorithms and Scientific Computing SCAI, German National Research Center for Information Technology GMD, Schlobeta Birlinghoven, 53754 Sankt Augustin, Germany
    J Med Chem 41:4502-20. 1998
  10. ncbi request reprint Analysis of gene expression data with pathway scores
    A Zien
    Institute for Algorithms and Scientific Computing, GMD German National Research Center for Information Technology, Schloss Birlinghoven, Sankt Augustin
    Proc Int Conf Intell Syst Mol Biol 8:407-17. 2000

Detail Information

Publications14

  1. ncbi request reprint Computational methods for biomolecular docking
    T Lengauer
    Institute for Algorithms and Scientific Computing SCAI, German National Research Center for Information Technology GMD, Sankt Augustin, Germany
    Curr Opin Struct Biol 6:402-6. 1996
    ..In both respects, recent years have seen substantial progress...
  2. ncbi request reprint Protein structure prediction methods for drug design
    T Lengauer
    Institute for Algorithms and Scientific Computing, GMD, National Research Center for Information Technology, Sankt Augustin, Germany
    Brief Bioinform 1:275-88. 2000
    ..This paper points out such places, discusses the virtues of protein structure knowledge and reviews bioinformatics methods for gaining such knowledge on the protein structure...
  3. ncbi request reprint Docking of hydrophobic ligands with interaction-based matching algorithms
    M Rarey
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany
    Bioinformatics 15:243-50. 1999
    ..The concept of multi-level interactions is introduced into the algorithms for automatic selection and placement of base fragments...
  4. ncbi request reprint CASP2 experiences with docking flexible ligands using FlexX
    B Kramer
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, Germany
    Proteins . 1997
    ....
  5. ncbi request reprint A simple iterative approach to parameter optimization
    A Zien
    GMD German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin
    J Comput Biol 7:483-501. 2000
    ..These results show the general validity of the optimized weights for the given threading program and the associated scoring contributions...
  6. ncbi request reprint FlexE: efficient molecular docking considering protein structure variations
    H Claussen
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, 53754 Sankt Augustin, Germany
    J Mol Biol 308:377-95. 2001
    ..Using only one rigid protein structure for screening would have missed potential inhibitors whereas all inhibitors can be docked taking all protein structures into account...
  7. ncbi request reprint The particle concept: placing discrete water molecules during protein-ligand docking predictions
    M Rarey
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin, Germany
    Proteins 34:17-28. 1999
    ..For instance in the case of HIV-1 protease, where a single water molecule between the protein and the ligand is known to be of importance in complex formation, significant improvements can be achieved...
  8. ncbi request reprint Detection of distant structural similarities in a set of proteins using a fast graph-based method
    I Koch
    Institute for Algorithms and Scientific Computing, GMD German National Research Center for Information Technology, St Augustin, Germany
    Proc Int Conf Intell Syst Mol Biol 5:167-78. 1997
    ..Our first experiments show that the method works correctly and fast. The method can be used for arbitrary graphs. Thus, different graph-theoretical models of protein structures can be examined...
  9. ncbi request reprint FLEXS: a method for fast flexible ligand superposition
    C Lemmen
    Institute for Algorithms and Scientific Computing SCAI, German National Research Center for Information Technology GMD, Schlobeta Birlinghoven, 53754 Sankt Augustin, Germany
    J Med Chem 41:4502-20. 1998
    ..In more than half of the entire test set, we achieve rms deviations between computed and observed alignment of below 1.5 A. This underlines the reliability of FLEXS-generated alignments...
  10. ncbi request reprint Analysis of gene expression data with pathway scores
    A Zien
    Institute for Algorithms and Scientific Computing, GMD German National Research Center for Information Technology, Schloss Birlinghoven, Sankt Augustin
    Proc Int Conf Intell Syst Mol Biol 8:407-17. 2000
    ..This suggests that the combination of appropriate scoring functions with the systematic generation of pathways can be used in order to select the most interesting pathways based on gene expression measurements...
  11. ncbi request reprint Pathway analysis in metabolic databases via differential metabolic display (DMD)
    R Küffner
    GMD German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing SCAI, Schloss Birlinghoven, D 53754 Sankt Augustin, Germany
    Bioinformatics 16:825-36. 2000
    ..We present a unifying, systematic approach based on PETRI nets for storing, displaying, comparing, searching and simulating such nets from a number of different sources...
  12. ncbi request reprint Computational methods for the structural alignment of molecules
    C Lemmen
    German National Research Center for Information Technology GMD, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin, Germany
    J Comput Aided Mol Des 14:215-32. 2000
    ..In our opinion it is the ultimate goal to detect analogues in structure databases of nontrivial size in order to narrow down the search space for subsequent experiments...
  13. ncbi request reprint Application of parameter optimization to molecular comparison problems
    C Lemmen
    GMD German National Research Center for Information Technology, Institute for Algorithms and Scientific Computing SCAI, Sankt Augustin, Germany
    Pac Symp Biocomput . 1999
    ..Using well established evaluation methods, it can be shown that the results of both comparison methods are significantly improved by systematically choosing appropriate weights for the scoring function contributions...
  14. ncbi request reprint Centralization: a new method for the normalization of gene expression data
    A Zien
    SCAI Institute for Algorithms and Scientific Computing, GMD German National Research Center for Information Technology, Schloss Birlinghoven, Sankt Augustin, 53754, Germany
    Bioinformatics 17:S323-31. 2001
    ..First, for each pair of arrays the quotient of the constants of proportionality is estimated. Second, from the resulting matrix of pairwise quotients an optimally consistent scaling of the samples is computed...