Coding and Analysis of Structural Features of Molecules
  1. From van't Hoff to Unified Perspectives in Molecular Structure and Computer Oriented Representation
    J. Gasteiger, P. Gillespie, D. Marquarding, I. Ugi
    Topics Curr. Chem., 48, 1-37 (1974)
  2. Representation of the Constitutional and Stereochemical Features of Chemical Systems in the Computer-Assisted Design of Syntheses
    J. Blair, J. Gasteiger, C. Gillespie, P. D. Gillespie, I. Ugi
    Tetrahedron, 30, 1845-1859 (1974)
  3. Canonical Numbering and Constitutional Symmetry
    C. Jochum, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 17, 113-117 (1977)
  4. Algorithms for the Evaluation of Constitutional Information from Nonlinear Representation of Chemical Compounds
    J. Gasteiger, H. Ibl, C. Jochum
    Proceed. IVth Inter. Conference on Computers in Chemical Research and Education Novosibirsk, UdSSR, 1978, pp. 220-231
  5. An Algorithm for the Perception of Synthetically Important Rings
    J. Gasteiger, C. Jochum
    J. Chem. Inf. Comput. Sci., 19, 43-48 (1979)
  6. On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry
    C. Jochum, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 19, 49-50 (1979)
  7. A Representation of Pi-Systems for Efficient Computer Manipulation
    J. Gasteiger
    J. Chem. Inf. Comput. Sci., 19, 111-115 (1979)
  8. Die Behandlung stereochemischer und sterischer Verhltnisse in Moleklen und Reaktionen
    J. Gasteiger, L. Gann, C. Hiller
    Tagungsbericht der 3. Vortragstagung der Fachgruppe Chemie-Information
    der GDCh, Wrzburg, 1986
  9. Eine Verarbeitung der R,S- und E,Z- Nomenklatur zur Spezifikation der Stereochemie
    L. Gann, J. Gasteiger
    in: Software Development in Chemistry 1
    J. Gasteiger (Editor), Springer-Verlag, Berlin, Heidelberg, 1987, pp. 17-33
  10. Ein automatisierter Moleklbaukasten
    Ch. Hiller, J. Gasteiger
    in: Software Development in Chemistry 1
    J. Gasteiger (Editor), Springer-Verlag, Berlin, Heidelberg, 1987, pp. 53-66
  11. Der Einsatz von Hashcodes zur Erkennung der strukturellen hnlichkeit von Moleklen
    W.-D. Ihlenfeldt, J. Gasteiger
    in: Software Development in Chemistry 2
    J. Gasteiger (Editor), Springer-Verlag, Heidelberg, 1988, pp. 13-33
  12. JCAMP-CS: A Standard Exchange Format for Chemical Structure Information in Computer-Readable Form
    J. Gasteiger, B. M. P. Hendriks, P. Hoever, C. Jochum, H. Somberg
    Appl. Spectroscopy, 45, 4-11 (1991)
  13. Quantitative Empirical Treatment of 13C-NMR Chemical Shifts of Aliphatic Halides
    I. Suryanarayana, J. Gasteiger
    Magn. Reson. Chem., 29, 975-984 (1991)
  14. The Generation of 3D-Models of Host-Guest Complexes
    J. Sadowski, C. Rudolph, J. Gasteiger
    Anal. Chim. Acta, 265, 233-241 (1992)
  15. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules
    J. Gasteiger, C. Rudolph, J. Sadowski
    Tetrahedron Comput. Method., 3, 537-547 (1992)
  16. 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
  17. Polygon Patterns for the Generation of Conformations of Large Rings
    J. Sadowski, J. Gasteiger
    in: Software-Development in Chemistry 7
    D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp. 65-76
  18. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders
    J. Sadowski, J. Gasteiger
    Chem. Reviews, 93, 2567-2581 (1993)
  19. Hash Codes for the Identification and Classification of Molecular Structure Elements
    W.-D. Ihlenfeldt, J. Gasteiger
    J. Comput. Chem., 15, 793-813 (1994)
  20. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-Ray Structures
    J. Sadowski, J. Gasteiger, G. Klebe
    J. Chem. Inf. Comput. Sci., 34, 1000-1008 (1994)
  21. Die Bestimmung grter deckungsgleicher Teilstrukturen mit einem genetischen Algorithmus: Anwendung in der Syntheseplanung und zur strukturellen Analyse biologischer Aktivitt
    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)
  22. 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
  23. 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
  24. CORINA: Automatic Generation of High-Quality 3D-Molecular Models for Application in QSAR
    J. Sadowski, M. Wagener, J. Gasteiger
    in: QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications
    F. Sanz, J. Giraldo, F. Manaut (Editors), Prous Science Publishers, 1995, pp. 646-651
  25. Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling
    W.-D. Ihlenfeldt, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 35, 663-674 (1995)
  26. 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)
  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. 3D-MoRSE Code - A Method for Coding the 3D Structure of Molecules
    J. Schuur, J. Gasteiger
    in: Software Development in Chemistry 10
    J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996, pp. 67-80
  29. Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species
    S. Bauerschmidt, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 37, 705-714 (1997)
  30. Checking the Projection Display of Multivariate Data with Colored Graphs
    B. Bienfait, J. Gasteiger
    J. Mol. Graphics Mod., 15, 203-215 (1998)
  31. Making the Computer Understand Chemistry
    J. Gasteiger
    Internet J. Chemistry, 1, 33, (1998)
    URL: http://www.ijc.com/articles/1998v1/33/
  32. 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
  33. Molecular Modeling of Fullerene Dendrimers
    H. Schnberger, C. H. Schwab, A. Hirsch, J. Gasteiger
    J. Mol. Model., 6, 379-395 (2000)
  34. 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)
  35. 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)
  36. 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)
  37. 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)
  38. Chemical Structure Representation for Information Exchange
    T. Engel, J. Gasteiger
    Online Information Review, 26, 139-145 (2002)
  39. A Hierarchy of Structure Representations
    J. Gasteiger
    in: Handbook of Chemoinformatics - From Data to Knowledge,
    J. Gasteiger (Ed.), Wiley-VCH, Weinheim, 2003, pp. 1034-1061
  40. 3D Structure Generation and Conformational Searching
    J. Sadowski, C. H. Schwab, J. Gasteiger
    in: Computational Medicinal Chemistry for Drug Design,
    P. Bultinck, H. DeWinter, W. Langenaeker, J. P. Tollenaere (Editors), Marcel Dekker Inc., New York, 2003, pp. 151-212
  41. Physicochemical Effects in the Representation of Molecular Structures for Drug Designing
    J. Gasteiger
    Mini Rev. Med. Chem., 3, 789-796 (2003)
  42. Chirality Codes and Molecular Structure
    J. Aires-de-Sousa, J. Gasteiger, I. Gutman, D. Vidovic
    J. Chem. Inf. Comput. Sci., 44, 831-836 (2004)
  43. 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)
  44. 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)
  45. Fingal: A Novel Approach to Geometric Finterprinting and a Comparative Study of Its Application to 3D-QSAR Modelling
    N. Brown, B. McKay, J. Gasteiger
    QSAR Comb. Sci., 24, 480-484 (2005)
  46. Of Molecules and Humans
    J. Gasteiger
    J. Med. Chem., 49, 6429-6434 (2006)
  47. Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors
    S. Renner, C. H. Schwab, J. Gasteiger, G. Schneider
    J. Chem. Inf. Model., 46, 2324-2332 (2006)
  48. Fingal: A novel Approach to Geometric Fingerprinting and a Comparative Study if uts Application to 3D QSAR Modelling
    N. Brown, B. McKay, J. Gasteiger
    in: EuroQSAR 2004 Proceedings, pp. 72-74
    QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki (Sener), I. Yalcin (Editors), Ankara, Turkey, 2006