Neural Networks and Genetic Algorithms in Chemistry
  1. Der Einsatz eines Verteilten Assoziativen Speichers zur Reaktivittsvorhersage
    K.-P. Schulz, P. Hofmann, J. Gasteiger
    in: Software Development in Chemistry 2
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1988, pp. 181-196
  2. Applications of Neural Networks in Chemistry
    J. Gasteiger, J. Zupan
    CICS Japan Bulletin, 9, 14-23 (1991)
  3. Neural Networks: A New Method for Solving Chemical Problems or just a Passing Phase?
    J. Zupan, J. Gasteiger
    Anal. Chim. Acta, 248, 1-30 (1991)
  4. Neuronal Networks and Modelling in Chemistry
    M. Tusar, J. Zupan, J. Gasteiger
    J. Chim. Phys., 89, 1517-1529 (1992)
  5. Neuronale Netze in der Chemie
    J. Gasteiger, J. Zupan
    Angew. Chem., 105, 510-536 (1993) Neural Networks in Chemistry
    Angew. Chem. Int. Ed. Engl., 32, 503-527 (1993)
  6. Neural Nets for Mass and Vibrational Spectra
    J. Gasteiger, X. Li, V. Simon, M. Novic, J. Zupan
    J. Molec. Struct., 292, 141-160 (1993)
  7. The Mapping of Molecular Electrostatic Potentials by Kohonen-Networks: Investigations of Neurotransmitters and their Agonists
    J. Gasteiger, X. Li
    in: Software-Development in Chemistry 7
    D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp. 1-14
  8. A Combined Application of Two Different Neural Network Types for the Prediction of Chemical Reactivity
    V. Simon, J. Gasteiger, J. Zupan
    J. Am. Chem. Soc., 115, 9148-9159 (1993)
  9. On the Topology Distortion in Self-Organizing Feature Maps
    X. Li, J. Gasteiger, J. Zupan
    Biol. Cybern., 70, 189-198 (1993)
  10. Neural Networks for Chemists: An Introduction
    J. Zupan, J. Gasteiger
    VCH-Verlag, Weinheim, 1993, 300 Pages
  11. Elucidation of Chemical Reactivity Using an Associative Memory System
    K.-P. Schulz, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 33, 395-406 (1993)
  12. 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)
  13. Classification of Multicomponent Analytical Data of Olive Oils using Different Neural Networks
    J. Zupan, M. Novic, X. Li, J. Gasteiger
    Anal. Chim. Acta, 292, 219-234 (1994)
  14. Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit knstlichen 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)
  15. The Beauty of Molecular Surfaces as Revealed by Self-organizing Neural Networks
    J. Gasteiger, X. Li, A. Uschold
    J. Mol. Graphics, 12, 90-97 (1994)
  16. Die Bestimmung grter deckungsgleicher Teilstrukturen mit einem genetischen Algorithmus: Anwendung in der Syntheseplanung und zur strukturellen Analyse biologischer Aktivität
    M. Wagener, J. Gasteiger
    Angew. Chem., 106, 1245-1248 (1994) The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity
    M. Wagener, J. Gasteiger
    Angew. Chem. Int. Ed. Engl., 33, 1189-1192 (1994)
  17. Bestimmung grter gemeinsamer dreidimensionaler Substrukturen mit Hilfe eines genetischen Algorithmus
    M. Wagener, J. Gasteiger
    in: Software Development in Chemistry 8
    C. Jochum (Editor), GDCh, Frankfurt/Main, 1994, pp. 169-182
  18. Determination of Maximum Common 3D Substructures Using a Genetic Algorithm
    M. Wagener, J. Gasteiger
    in: AIP-Conference Proceedings 330: E.C.C.C.1, Computational Chemistry
    F. Bernardi, J. L. Rivail (Editors), American Institute of Physics, Woodbury, NY, 1995, pp. 532-537
  19. Neural Networks with Counter-propagation Learning Strategy Used for Modelling
    J. Zupan, M. Novic, J. Gasteiger
    Chemom. and Intell. Lab. Syst., 27, 175-187 (1995)
  20. 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)
  21. 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)
  22. Bewertung der Ähnlichkeit und Vielfalt von Verbindungsbibliotheken mit räumlichen Autokorrelationsvektoren und neuronalen Netzen
    J. Sadowski, M. Wagener, J. Gasteiger
    Angew. Chem., 107, 2892-2895 (1995) Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks
    J. Sadowski, M. Wagener, J. Gasteiger
    Angew. Chem. Int. Ed. Engl., 34, 2674-2677 (1995)
  23. 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
  24. Ähnlichkeitsanalyse biologisch aktiver Verbindungen unter Einsatz genetischer Algorithmen und neuronaler Netze
    J. Gasteiger, J. Sadowski, M. Wagener, P. Levi, A. Zell, H. Bauknecht, T.Will, G. Klebe, T. Mietzner, F. Weber, G. Barnickel, S. Anzali, M. Krug
    in: BMBF Statusseminar Bioinformatik
    G. Wolf, R. Schmidt, M. van der Meer (Editors), Projekttrger DLR, Berlin, 1995, pp. 79-103
  25. The Coding of the Three-dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure - Spectra Correlations and Studies of Biological Activity
    J. H. Schuur, P. Selzer, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 36, 334-344 (1996)
  26. Organische Reaktionen mit Hilfe neuronaler Netze klassifiziert: Michael-Additionen, Friedel-Crafts-Alkylierungen durch Alkene und verwandte Reaktionen
    L. Chen, J. Gasteiger
    Angew. Chem., 108, 844-846 (1996) Organic Reactions Classified by Neural Networks: Michael Additions, Friedel-Crafts Alkylations by Alkenes, and Related Reactions
    L. Chen, J. Gasteiger
    Angew. Chem. Int. Ed. Engl., 35, 763-765 (1996)
  27. Chemical Information in 3D Space
    J. Gasteiger, J. Sadowski, J. Schuur, P. Selzer, L. Steinhauer, V. Steinhauer
    J. Chem. Inf. Comput. Sci., 36, 1030-1037 (1996)
  28. 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)
  29. 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)
  30. Neue Leitstrukturen aus dem Computer
    G. Barnickel, J. Gasteiger, G. Klebe, P. Levi, A. Zell
    Nachr. Chem. Tech. Lab., 44, 863-872 (1996)
  31. 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)
  32. Evaluation of Molecular Surface Properties Using a Kohonen Neural Network: Studies on Structure-Activity Relationships
    S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M. Wagener, J. Gasteiger
    in: Neural Networks in QSAR and Drug Design
    J. Devillers (Editor), Academic Press, London, 1996, pp. 209-222
  33. Assessing Combinatorial Libraries with Spatial Autocorrelation Functions and Neural Networks
    M. Wagener, J. Sadowski, J. Gasteiger
    in: Software Development in Chemistry 10
    J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996, pp. 371-380
  34. 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)
  35. Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network
    L. Chen, J. Gasteiger
    J. Am. Chem. Soc., 119, 4033-4042 (1997)
  36. 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
  37. 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
  38. Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a Novel 3D Structure Representation
    J. Schuur, J. Gasteiger
    Anal. Chem., 69, 2398-2405 (1997)
  39. Kooperative, rechnergesttzte IR-Spektreninterpretation - Neue Wege für die Infrarotspektroskopie
    J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
    GIT Fachzeitschr. Labor, 283-286 (1997)
  40. Finding the 3D Structure of a Molecule in Its IR Spectrum
    J. Gasteiger, J. Schuur, P. Selzer, L. Steinhauer, V. Steinhauer
    Fresenius J. Anal. Chem., 359, 50-55 (1997)
  41. 3D Structure Coding Opens New Applications for IR Spectroscopy
    J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
    in: Linking and Interpreting Spectra through Molecular Structures
    LISMS, Charlton, UK, 1997, pp. 15-28
  42. Computer-Assisted Prediction of the Degradation Products and Infrared Spectra of s-Triazine Herbicides
    T. Kostka, P. Selzer, J. Gasteiger
    in: Software Development in Chemistry 11
    G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main, 1997, pp. 227-233
  43. Kombinierte Anwendung von Pulverrntgenstrukturanalyse und IR-Spektroskopie zur Aufklrung der 3D-Struktur organischer Substanzen
    V. Steinhauer, J. Gasteiger
    in: Software Development in Chemistry 11
    G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main, 1997, pp. 239-242
  44. Database Mining: From Information to Knowledge
    J. Gasteiger
    Proceed. 1997 Chem. Inf. Conf., H. Collier (Editor), Infonortics Ltd. Calne, UK, 1997, pp.1-6
  45. 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
  46. Checking the Projection Display of Multivariate Data with Colored Graphs
    B. Bienfait, J. Gasteiger
    J. Mol. Graphics Mod., 15, 203-215 (1998)
  47. 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)
  48. Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites
    H. Satoh, O. Sacher, T. Nakata, L. Chen, J. Gasteiger, K. Funatsu
    J. Chem. Inf. Comput. Sci., 38, 210-219 (1998)
  49. 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
  50. 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)
  51. Neural Networks in Chemistry and Drug Design
    J. Zupan, J. Gasteiger
    Second Edition, Wiley-VCH, Weinheim, 1999, 380 pages
  52. The Prediction of the 3D Structure of Organic Molecules from Their Infrared Spectra
    M. C. Hemmer, V. Steinhauer, J. Gasteiger
    Vibrat. Spectroscopy, 19, 151-164 (1999)
  53. Self-Organizing Neural Networks for Visualization and Quantification of Molecular Similarity
    J. Polanski, J. Gasteiger
    Acta Poloniae Pharm., 56, 112-122 (1999)
  54. 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
  55. Rapid Access to Infrared Reference Spectra of Arbitrary Organic Compounds: Scope and Limitations of an Approach to the Simulation of Infrared Spectra by Neural Networks
    P. Selzer, J. Gasteiger, H. Thomas, R. Salzer
    Chem. Eur. J., 6, 920-927 (2000)
  56. Prediction of Three-Dimensional Molecular Structures Using Information from Infrared Spectra
    M. C. Hemmer, J. Gasteiger
    Anal. Chim. Acta, 420, 145-154 (2000)
  57. 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
  58. 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)
  59. 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)
  60. New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions
    J. Aires de Sousa, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 41, 369-375 (2001)
  61. A Combined Application of Reaction Prediction and Infrared Spectra Simulation for the Identification of Degradation Products of s-Triazine Herbicides
    T. Kostka, P. Selzer, J. Gasteiger
    Chem. Eur. J., 7, 2254-2260 (2001)
  62. The Use of Self-Organising Neural Networks in Dye Design
    A.J. Greaves, J. Gasteiger
    Dyes and Pigments, 49, 51-63 (2001)
  63. Neural Networks and Genetic Algorithms in Drug Design
    L. Terfloth, J. Gasteiger
    Drug Discovery Today (Supplement: Genomics), 15, 102-108 (2001)
  64. Self-organizing Neural Networks in Drug Design
    L. Terfloth, J. Gasteiger
    Screening - Trends in Drug Discovery, 2 (4), 49-51, (2001)
  65. Prediction of 1H NMR Chemical Shifts Using Neural Networks
    J. Aires de Sousa, M. Hemmer, J. Gasteiger
    Anal. Chem, 74, 80-90 (2002)
  66. Prediction of Enantiomeric Selectivity in Chromatography. Application of Conformation-Dependent and Conformation-Independent Descriptors of Molecular Chirality
    J. Aires de Sousa, J. Gasteiger
    J. Mol. Graphics Model., 20, 373-388 (2002)
  67. 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)
  68. A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors Derived from 3D Structures
    M. Vracko, J. Gasteiger
    Internet Electr. J. Mol. Design, 1, 527-544 (2002)
  69. 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)
  70. Electronic Screening: Lead Finding from Database Mining
    L. Terfloth, J. Gasteiger
    in: The Practice of Medicinal Chemistry, 2nd Edition,
    C. G. Wermuth (Editor), Elsevier, Amsterdam, NL, 2003, pp. 131-145
  71. Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
    A. Yan, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 43, 429-434 (2003)
  72. Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
    A. Yan, J. Gasteiger
    QSAR Comb. Sci., 22, 821-829 (2003)
  73. 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)
  74. A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
    N. Brown, B. McKay, F. Gilardoni, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 44, 1079-1087 (2004)
  75. Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks
    F. B. Da Costa, Y. Binev, J. Gasteiger, J. Aires-de Sousa
    Tetrahedron Letters, 45, 6931-6935 (2004)
  76. 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)
  77. Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures
    A. von Homeyer, J. Gasteiger
    in: High Performance Computing in Science and Engineering, Munich 2004
    S. Wagner, W. Hanke, A. Bode, F. Durst (Editors), Springer, Heidelberg, 2004, pp. 261-271
  78. The de novo design of median molecules within a property range of interest
    N. Brown, B. McKay, J. Gasteiger
    J. Comput.-Aided Mol. Des., 18, 761-771 (2004)
  79. Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics
    F.B. Da Costa, L. Terfloth, J. Gasteiger
    Phytochemistry, 65, 345-353 (2005)
  80. 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)
  81. Analyzing Biochemical Pathways Using Neural Networks and Genetic Algorithms
    J. Gasteiger, M. Reitz, Y. Han, O. Sacher
    Aust. J. Chem., 59, 854-858 (2006)
  82. Sesquiterpene Lactones-Based classification of the family Asteraceae Using Neural Networks and k-Nearest Neighbors
    D. Hristozov, F. B. Da Costa, J. Gasteiger
    J. Chem. Inf. Model., 47, 9-19 (2007)