Reaction Prediction and Synthesis Design
  1. Chemische Syntheseplanung mit dem Computer
    I. K. Ugi, J. Gasteiger, J. Brandt, J. F. Brunnert, W. Schubert
    IBM-Nachrichten, 221, 185-189 (1974)
  2. CICLOPS - A Computer Program for the Design of Synthesis on the Basis of a Mathematical Model
    J. Blair, J. Gasteiger, C. Gillespie, P. D. Gillespie, I. Ugi
    in: Computer Representation and Manipulation of Chemical Information
    W. T. Wipke, S. Heller, R. Feldmann, E. Hyde (Editors), J. Wiley, New York, NY, 1974, pp. 129-145
  3. Computers as an Aid in Organic Synthesis Design
    J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert, I. Ugi
    in: Computers in Chemical Education and Research
    E. V. Ludena, N. H. Sabelli, A. C. Wahl (Editors), Plenum Publ., New York, NY, 1977, pp. 337-356
  4. Computer Programs for the Deductive Solution of Chemical Problems
    J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert, I. Ugi
    in: Computer-Assisted Organic Synthesis
    W. T. Wipke, W. J. Howe (Editors), ACS-Symposium Series, 61, 1977, pp. 33-59
  5. The Deductive Solution of Chemical Problems by Computer Programs on the
    Basis of a Mathematical Model of Chemistry
    I. Ugi, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, P. Lemmen, W. Schubert
    Pure Appl. Chem., 50, 1303 (1978)
  6. EROS - A Computer Program for Generating Sequences of Reactions
    J. Gasteiger, C. Jochum
    Topics Curr. Chem., 74, 93-126 (1978)
  7. The Synthetic Design Program EROS
    J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
    Proceed. IVth Intern. Conference on Computers in Chemical Research and Education, Novosibirsk, UdSSR, 1978, pp. 442-457
  8. Neue Anwendungsgebiete fr Computer in der Chemie
    I. K. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert
    Angew. Chem., 91, 99-111 (1979) New Applications of Computers in Chemistry
    I. K. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert
    Angew. Chem. Int. Ed. Engl., 18, 111-123 (1979)
  9. Ein mathematisches Modell der konstitutionellen Chemie und darauf beruhende Computerprogramme
    I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert, J. Dugundji
    Informal Commun. Math. Chem. (MATCH), 6, 159-176 (1979)
  10. Das Syntheseplanungsprogramm EROS
    J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
    Informal Commun. Math. Chem. (MATCH), 6, 177-200 (1979)
  11. Automatische Erzeugung pericylischer Reaktionen
    J. Gasteiger
    Z. Naturforsch., 34b, 67-75 (1979)
  12. Das Prinzip der minimalen chemischen Distanz (PMCD)
    C. Jochum, J. Gasteiger, I. Ugi
    Angew. Chem., 92, 503-513 (1980) The Principle of Minimum Chemical Distance (PMCD)
    C. Jochum, J. Gasteiger, I. Ugi
    Angew. Chem. Int. Ed. Engl., 19, 495-505 (1980)
  13. Computer Programs for the Deductive Solution of Chemical Problems on the Basis of Mathematical Model - A Systematic Bilateral Approach to Reaction Pathways
    I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W. Schubert, J. Dugundji
    in: Computational Methods in Chemistry
    J. Bargon (Editor), The IBM Research Symposium Series, Plenum Publ., New York, NY, 1980
  14. Models for Predicting Chemical Reactions and Reactivity
    J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
    Proceed. IVA-Symposium The Use of Computers in Organic Chemistry
    Stockholm, Schweden, 1981, pp. 51-68
  15. Investigations into Chemical Reactivity and Planning of Chemical Syntheses
    J. Gasteiger, M. Marsili, B. Paulus
    in: Data Processing in Chemistry
    Z. Hippe (Editor), Elsevier, Amsterdam, NL, 1981, pp. 229-246
  16. Computer-Assisted Synthesis Design - Present State and Future Perspectives
    J. Gasteiger
    La Chimica e L'Industria (Milano), 64, 714-721 (1982)
  17. The Principle of Minimum Chemical Distance and the Principle of Minimum Chemical Structure Change
    C. Jochum, J. Gasteiger, I. Ugi, J. Dugundji
    Z. Naturforsch., 37b, 1205-1215 (1982)
  18. The EROS Program System
    J. Gasteiger, B. Christoph, L. Gann, M. G. Hutchings, H. Saller, K. Yuki

    Royal Society of Chemistry, Residential School Computer- Aided Organic Synthesis Design and Molecular Graphics
    University of Leeds, UK, 1983, pp. 44-57
  19. Computer Assisted Organic Chemistry: An Introduction into the EROS System
    M. Marsili, J. Gasteiger, R. E. Carter
    Chimica Oggi, 9, 11-18 (1984)
  20. Syntheseplanung
    J. Gasteiger
    in: Computer in der Chemie
    E. Ziegler (Editor), Springer Verlag, Heidelberg, 1984, pp. 207-257
  21. The Synthesis Design System EROS
    J. Gasteiger, B. Christoph, L. Gann, C. Hiller, M. G. Hutchings, P. Lw, H. Saller, K. Yuki
    Computer-Aided Molecular Design Oyez Scientific Technical Serv., London, UK, 1985, pp. 197-210
  22. Der Computer als Informationskonsument und Informationsproduzent
    J. Gasteiger, B. Christoph, L. Gann, C. Hiller, M. G. Hutchings, P. Lw, M. Marsili, H. Saller, K. Yuki
    Tagungsbericht der 2. Vortragstagung der Fachgruppe Chemie-Information der GDCh, Aachen, 1985, pp. 95-118
  23. The Acquisition and Representation of Knowledge for Expert Systems in Organic Chemistry
    J. Gasteiger, M. G. Hutchings, P. Lw, H. Saller
    in: Artificial Intelligence Applications in Chemistry
    T. H. Pierce, B. A. Hohne (Editors), ACS-Symposium Series, 306, 1986, pp. 258-276
  24. Chemie und Expertensysteme - Von Information zu Wissen
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 34, 228-230 (1986)
  25. A New Treatment of Chemical Reactivity: Development of EROS, an Expert System for Reaction Prediction and Synthesis Design
    J. Gasteiger, M. G. Hutchings, B. Christoph, L. Gann, C. Hiller, P. Lw, M. Marsili,
    H. Saller, K. Yuki
    Topics Curr. Chem., 137, 19-73 (1987)
  26. A Case Study in Computer-Assisted Organic Synthesis Design
    J. Gasteiger
    Chimica Oggi, 4, 65-72 (1989)
  27. Automated Derivation of Reaction Rules for the EROS 6.0 System for Reaction Prediction
    P. Rse, J. Gasteiger
    Anal. Chim. Acta, 235, 163-168 (1990)
  28. Computer-assisted Reaction Prediction and Synthesis Design
    J. Gasteiger, W.-D. Ihlenfeldt, P. Rse, R. Wanke
    Anal. Chim. Acta, 235, 65-75 (1990)
  29. The WODCA System
    J. Gasteiger, W.-D. Ihlenfeldt
    in: Software-Development in Chemistry 4
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1990, pp. 57-65
  30. Implementation of Synthesis Strategies in PROLOG
    M. Wagener, J. Gasteiger
    in: Software-Development in Chemistry 4
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1990, pp. 265-273
  31. EROS 6.0, a Knowledge Based System for Reaction Prediction - Application to the Regioselectivity of the Diels-Alder Reaction
    P. Rse, J. Gasteiger
    in: Software-Development in Chemistry 4
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1990, pp. 275-288
  32. Synthesis Planning Based upon the Similarity of Chemical Structures
    W.-D. Ihlenfeldt, J. Gasteiger
    in: Software Development in Chemistry 5
    J. Gmehling (Editor), Springer-Verlag, Heidelberg, 1991, pp. 59-67
  33. Similarity Concepts for the Planning of Organic Reactions and Syntheses
    J. Gasteiger, W.-D. Ihlenfeldt, R. Fick, J. R. Rose
    J. Chem. Inf. Comput. Sci., 32, 700-712 (1992)
  34. A Collection of Computer Methods for Synthesis Design and Reaction Prediction
    J. Gasteiger, W.-D. Ihlenfeldt, P. Rse
    Recl. Trav. Chim. Pays-Bas, 111, 270-290 (1992)
  35. Similarity Criteria for Chemical Structures and Reactions
    J. Gasteiger, W.-D. Ihlenfeldt
    in: Chemical Structures 2
    W. A. Warr (Editor), Springer-Verlag, Berlin, 1993, pp. 423-438
  36. 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)
  37. Genetic Algorithms for the Perception of Molecular Symmetry Applied to Synthesis Planning
    M. Wagener, J. Gasteiger
    in: Software-Development in Chemistry 7
    D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp. 153-167
  38. Synthesis Planning in the 90s: The WODCA System
    R. Fick, J. Gasteiger, W.-D. Ihlenfeldt
    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. 526-531
  39. Computer Assisted Prediction of the Degradation of Chemicals: Hydrolysis of Amides and Benzoylphenylureas
    J. Gasteiger, U. Hondelmann, P. Rse, W. Witzenbichler
    J. Chem. Soc. Perkin 2, 193-204 (1995)
  40. Computer-Assisted Design of Syntheses for Heterocyclic Compounds
    R. Fick, W.-D. Ihlenfeldt, J. Gasteiger
    Heterocycles, 40, 993-1007 (1995)
  41. Computergesttzte Planung organisch-chemischer Synthesen: Die zweite Programmgeneration
    W.-D. Ihlenfeldt, J. Gasteiger
    Angew. Chem., 107, 2807-2829 (1995) Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs
    W.-D. Ihlenfeldt, J. Gasteiger
    Angew. Chem. Int. Ed. Engl., 34, 2613-2633 (1995)
  42. Computer Methods for the Prediction and Identification of Degradation Products of Chemicals Using IR Spectra Simulation
    J. Gasteiger, T. Kostka, P. Selzer, S. Bauerschmidt, R. Hllering, L. Steinhauer
    Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp. 509-513
  43. Rapid Identification of Herbicide Degradation Products Using Reaction Prediction and Infrared Spectra Simulation Methods
    T. Kostka, P. Selzer, J. Gasteiger
    Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp. 514-516
  44. Model Calculations to Assess the Fate of Triazines and Their Metabolites in Soil-Plant Systems
    H. Behrendt, J. Altschuh, J. Gasteiger, T. Kostka
    Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp. 559-565
  45. A Unified Approach to Exposure Assessment by Computer Models for Degradation Reactions and Soil Accumulation: The Triazine Herbicide Example
    H. Behrendt, J. Altschuh, S. Sixt, J. Gasteiger, R. Hllering, T. Kostka
    Chemosphere, 38, 1811-1823 (1999)
  46. The Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis
    R. Hllering, J. Gasteiger, L. Steinhauer, K.-P. Schulz, A. Herwig
    J. Chem. Inf. Comput. Sci., 40, 482-494 (2000)
  47. Computer-Assisted Synthesis and Reaction Planning in Combinatorial Chemistry
    J. Gasteiger, M. Pfrtner, M. Sitzmann, R. Hllering, O. Sacher, T. Kostka, N. Karg
    Persp. Drug Discov. Design, 20, 1-21 (2000)
  48. From Synthesis Design to Combinatorial Chemistry - and Back Again
    J. Gasteiger
    in Diverse Viewpoints on Computational Aspects of Molecular Diversity
    Yvonne C. Martin (Editor), J. Comb. Chem., 3, 231-250 (2001)
  49. 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)
  50. Decision Support Systems for Chemical Structure Representation, Reaction Modeling, and Spectra Simulation
    J. Gasteiger, S. Bauerschmidt, U. Burkard, M.C. Hemmer, A. Herwig, A. von Homeyer, R. Hllering, T. Kleinder, T. Kostka, C. Schwab, P. Selzer, L. Steinhauer
    SAR QSAR in Environm. Res., 13 (1), 89-110 (2002)
  51. Representation of Chemical Reactions
    J. Gasteiger
    in: Chemoinformatics - A Textbook,
    J. Gasteiger, T. Engel ( Eds.), Wiley-VCH, Weinheim, 2003, pp. 169-202
  52. The Prediction of Chemical Reactions
    J. Gasteiger
    in: Chemoinformatics - A Textbook,
    J. Gasteiger, T. Engel (Eds.), Wiley-VCH, Weinheim, 2003, pp. 542-567
  53. Enabling the exploration of biochemical pathways
    M. Reitz, O. Sacher, A. Tarkhov, D. Trümbach, J. Gasteiger
    Org. Biomol. Chem., 2, 3226-3237 (2004)
  54. Prediction of Enantiomeric Excess in a Combinatorial Library of Catalytic Enantioselective Reactions
    J. Aires-de-Sousa, J. Gasteiger
    J. Comb. Chem., 7, 298-301 (2005)