Modelling of Biological Activity
  1. Sweet and Bitter Compounds: Structure and Taste Relationship
    H. D. Belitz, W. Chen, H. Jugel, R. Treleano, H. Wieser, J. Gasteiger, M. Marsili

    in: Food Taste Chemistry
    J. C. Boudreau (Editor), ACS-Symposium Series, 115, 1979, pp. 93-131
  2. The Analysis of Multivariate Chemical Data Using SIMCA and MACUP
    S. Wold, C. Albano, C. Blomqvist, D. Coomans, W. J. Dunn, U. Edlund, B. Eliasson, J. Gasteiger, M. Sjstrm, B. Sderstrm, H. Wold
    Proceed. IVA-Symposium The Use of Computers in Organic Chemistry Stockholm, Schweden, 1981, pp. 3-26
  3. Multivariate Structure-Activity Relationships between Data from a Battery of Biological Tests and an Ensemble of Structure Descriptors: The PLS Method
    W. J. Dunn III, S. Wold, U. Edlund, S. Hellberg, J.Gasteiger
    Quant. Struct.-Act. Relat., 3, 131-137 (1984)
  4. The Anesthetic Activity and Toxicity of Halogenated Ethyl Methyl Ethers, a Multivariate QSAR Modelled by PLS
    S. Hellberg, S. Wold, W. J. Dunn III, J. Gasteiger, M. G. Hutchings
    Quant. Struct.-Act. Relat., 4, 1-11 (1985)
  5. Struktur-Wirkungsbeziehungen bei Geschmacksstoffen
    H.-D. Belitz, H. Rohse, W. Stempfl, H. Wiesner, J. Gasteiger, Ch. Hiller
    Lebensmittelchem. Gerichtl. Chem., 41, 77-82 (1987)
  6. Schematic Sweet and Bitter Receptors - A Computer Approach
    H.-D. Belitz, H. Rohse, W. Stempfl, H. Wieser, J. Gasteiger, C. Hiller
    in: Frontiers of Flavor: Proceed. 5th Internat. Flavor Conference, Porto Karras, Greece, 1987 Elsevier Publ.
  7. Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit künstlichen neuronalen Netzen
    J. Gasteiger, X. Li
    Angew. Chem., 106, 671-674 (1994) Mapping the Electrostatic Potential of Muscarinic an Nicotinic Agonists with Artificial Neural Networks
    J. Gasteiger, X. Li
    Angew. Chem. Int. Ed. Engl., 33, 643-646 (1994)
  8. Representation of Molecular Electrostatic Potentials by Topological Feature Maps
    J. Gasteiger, X. Li, Ch. Rudolph, J. Sadowski, J. Zupan
    J. Am. Chem. Soc., 116, 4608-4620 (1994)
  9. Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid
    Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
    M. Wagener, J. Sadowski, J. Gasteiger
    J. Am. Chem. Soc., 117, 7769-7775 (1995)
  10. Variation of the Oxime Function of bispyridinium-type allosteric Modulators of M2 - cholinoceptors
    J. Gasteiger, U. Holzgrabe, E. Kostenis, K. Mohr, U. Shrig, M. Wagener
    Pharmazie, 50, 99-105 (1995)
  11. Ähnlichkeitsanalyse biologisch aktiver Moleküle mit durch Autokorrelationsvektoren trainierten selbstorganisierenden Karten
    H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener, J. Sadowski, J. Gasteiger
    in: Bioinformatics: From Nucleic Acids and Proteins to Cell Metabolism
    D. Schomburg, U. Lessel (Editors), GBF Monographs Vol. 18, Braunschweig, 1995, pp.153-167
  12. Comparison of Structurally Different Allosteric Modulators of Muscarinic Receptors by Self-organizing Neural Networks
    U. Holzgrabe, M. Wagener, J. Gasteiger
    J. Mol. Graphics, 14, 185-193 (1996)
  13. The Comparison of Geometric and Electronic Properties of Molecular Surfaces by Neural Networks: Application to the Analysis of Corticosteroid Binding Globulin Activity of Steroids
    S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M. Wagener, J. Gasteiger, J. Polanski
    J. Comput.-Aided Mol. Design, 10, 521-534 (1996)
  14. Neue Leitstrukturen aus dem Computer
    G. Barnickel, J. Gasteiger, G. Klebe, P. Levi, A. Zell
    Nachr. Chem. Tech. Lab., 44, 863-872 (1996)
  15. Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists
    H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener, J. Sadowski, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 36, 1205-1213 (1996)
  16. Molecular Modeling and X-Ray Analysis for a Structure-Taste Study of _-Arylsulfonylalkanoic Acids
    J. Polanski, A. Ratajczak, J. Gasteiger, Z. Galdecki, E. Galdecka
    J. Mol. Struct., 407, 71-80 (1997)
  17. A Systematic Approach to Finding New Lead Structures Having Biological Activity
    C.H. Schwab, S. Handschuh, A. Teckentrup, M. Wagener, J. Sadowski, J. Gasteiger, P. Levi, T. Will, A. Zell, H. Siemens, G. Klebe, T. Mietzner, F. Weber, G. Barnickel, S. Anzali, M. Krug
    in: Lecture Notes in Computer Science, 1278
    R. Hofestdt, T. Lengauer, M. Lffler, D. Schomburg (Editors), Springer, Berlin, 1997, pp. 166-177
  18. Stepwise Database Screening as a Tool for Systematic Drug Development
    S. Handschuh , C.H. Schwab, J. Sadowski, A. Teckentrup, M. Wagener, J. Gasteiger,
    T. Will, P. Levi, H. Siemens, A. Zell, G. Klebe, T. Mietzner, F. Weber, S. Anzali, M. Krug, G. Barnickel
    in: Software Development in Chemistry 11
    G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main, 1997, pp. 183-192
  19. Kohonen Neural Network: A Novel Approach to Search for Bioisosteric Groups
    S. Anzali, G. Barnickel, M. Krug, M. Wagener, J. Gasteiger
    in: Computer-Assisted Lead Finding and Optimization
    H. van de Waterbeemd, B. Testa , G. Folkers (Editors), Wiley-VCH, Basel, Schweiz, 1997, pp. 95-106
  20. The Comparison of Molecular Surfaces by Neural Networks and Its Application to Quantitative Structure Activity Studies
    J. Polanski, J. Gasteiger, M. Wagener, J. Sadowski
    Quant. Struct.-Act. Relat., 17, 27-36 (1998)
  21. The Use of Self-Organizing Neural Networks in Drug Design
    S. Anzali, J. Gasteiger, U. Holzgrabe, J. Polanski, J. Sadowski, A. Teckentrup, M. Wagener
    in: 3D QSAR in Drug Design - Volume 2
    H. Kubinyi, G. Folkers, Y. C. Martin (Editors), Kluwer/ESCOM, Dordrecht, NL, 1998, pp. 273-299
  22. Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
    S. Handschuh, M. Wagener, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 38, 220-232 (1998)
  23. 3D Structure Descriptors for Biological Activity
    J. Gasteiger, S. Handschuh, M. C. Hemmer, T. Kleinder, C. H. Schwab, A. Teckentrup, J. Sadowski, M. Wagener
    in: Molecular Modelling and Prediction of Bioactivity
    K. Gundertofte, F. S. Jorgensen (Editors), Kluwer Academic Plenum Press, New York, NY, 2000, pp. 157-168
  24. Pharmacophores Derived from 3D Substructure Perception
    S. Handschuh, J. Gasteiger,
    in: Pharmacophore: Perception, Development and Use in Drug Design
    O. Gner (Editor), International University Line, La Jolla, CA, 1999, pp. 430-453
  25. Steroid Binding by Antibodies and Artificial Receptors: Exploration of Theoretical Methods to Determine the Origins of Binding Affinities and Specificities
    S. Handschuh, J. Chen, B. Goldfuss, K. N. Houk, J. Gasteiger
    J. Comput.-Aided Mol. Design, 14, 611-629 (2000)
  26. The Search for the Spatial and Electronic Requirements of a Drug
    S. Handschuh, J. Gasteiger
    J. Mol. Model., 6, 358-378 (2000)
  27. Self-Organizing Neural Networks for Screening and Development of Novel Artificial Sweetener Candidates
    J. Polanski, J. Gasteiger, K. Jarzembek
    Comb. Chem. High Throughput Screening, 3, 481-495 (2000)
  28. Neural Networks and Genetic Algorithms in Drug Design
    L. Terfloth, J. Gasteiger
    Drug Discovery Today (Supplement: Genomics), 15, 102-108 (2001)
  29. Data Mining in Drug Design
    J. Gasteiger
    in: Rational Approaches to Drug Design
    H.-D. Hltje, W. Sippl (Editors), Prous Science, Barcelona, E, 2001, pp. 459-474
  30. Self-organizing Neural Networks in Drug Design
    L. Terfloth, J. Gasteiger
    Screening - Trends in Drug Discovery, 2 (4), 49-51, (2001)
  31. Use of Kohonen Neural Network for Rapid Screening of Ex Vivo Anti-HIV Activity of Styrylquinolines
    J. Polanski, F. zouhiri, L. Jeanson, D. Desmale, J. d'Angelo, J.-F. Mouscadet, R. Gieleciak, J. Gasteiger, M. LeBret
    J. Med. Chem., 45, 4647-4654 (2002)
  32. A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors Derived from 3D Structures
    M. Vracko, J. Gasteiger
    Internet Electronic Journal of Mol. Design, 1, 527-544 (2002)
  33. Neural Networks as Data Mining Tools in Drug Design
    J. Gasteiger, A. Teckentrup, L. Terfloth, S. Spycher
    J. Phys. Org. Chem., 16, 232-245 (2003)
  34. Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space
    R. Pascual, M. Mateu, J. Gasteiger, J. Borrell, J. Teixid
    J. Chem. Inf. Comput. Sci., 43, 199-207 (2003)
  35. Physicochemical Effects in the Representation of Molecular Structures for Drug Designing
    J. Gasteiger
    Mini Rev. Med. Chem., 3, 789-796 (2003)
  36. Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits
    A.Teckentrup, H. Briem, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 44, 626-634 (2004)
  37. Comparison of Different Classification Methods Applied to a Mode of Toxic Action Data Set
    S. Spycher, M. Nendza, J. Gasteiger
    QSAR Comb. Sci., 23, 779-791 (2004)
  38. Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols
    S. Spycher, E. Pellegrini, J. Gasteiger
    J. Chem. Inf. Model., 45, 200-208 (2005)
  39. A Quantitative Structure - Activity Relationship Model for the Intrinsic Activity of Uncouplers of Oxidative Phosphorylation
    S. Spycher, B.I. Escher, J. Gasteiger
    Chem. Res. Toxicol., 18, 1858-1867 (2005)
  40. Development of a Structural Model for NF-kB Inhibition of Sesquiterpene Lactones Using Self-Organizing Neural Networks
    S. Wagner, A. Hofmann, B. Siedle, L. Terfloth, I. Merfort, J. Gasteiger
    J. Med. Chem., 49, 2241-2252 (2006)
  41. Query Generation to Search for Inhibitors of Enzymatic Reactions
    M. Reitz, A. v. Homeyer, J. Gasteiger
    J. Chem. Inf. Model., 46, 2333-2341 (2006)