Articles in Journals
  1. Chlor-, Brom- und Jod-cyclooctatetraen: Darstellung und einige Reaktionen
    J. Gasteiger, G. E. Gream, R. Huisgen, W. E. Konz, U. Schnegg
    Chem. Ber., 104, 2412-2419 (1971)
  2. 1.4-Cycloadditionen des Tetracyanoäthylens an Methoxy- und Phenoxy-cyclooctatetraen
    J. Gasteiger, R. Huisgen
    Angew. Chem., 84, 766 (1972)
    1.4-Cycloadditions of Tetracyanoethylene to Methoxy- and Phenoxy-cyclooctatetraene
    J. Gasteiger, R. Huisgen
    Angew. Chem. Int. Ed. Engl., 11, 716 (1972)
  3. 9-Thiabicyclo(4.2.1)nona-2,4,7-triene 9,9-Dioxide
    J. Gasteiger, R. Huisgen
    J. Am. Chem. Soc., 94, 6541-6543 (1972)
  4. cis-trans Isomerization of 8-Chlorohomotropylium Salts and of 7,8-Dichlorocycloocta-1,3,5-triene
    R. Huisgen, J. Gasteiger
    Tetrahedron Lett., 3661-3664 (1972)
  5. The Formation of 8-Substituted Homotropylium Salts from Cycloocta-1,3,5-triene Derivatives
    J. Gasteiger, R. Huisgen
    Tetrahedron Lett., 3665-3670 (1972)
  6. Der Primärschritt der Halogenierung des Cyclooctatetraens
    R. Huisgen, J. Gasteiger
    Angew. Chem., 84, 1187-1188 (1972) The Primary Step in the Halogenation of Cyclooctatetraene
    R. Huisgen, J. Gasteiger
    Angew. Chem. Int. Ed. Engl., 11, 1104-1105 (1972)
  7. Self-Consistent Field Calculations of Hole States of Carbon Monoxide: Electron Density Functions by Computer Graphics
    J. Cambray, J. Gasteiger, A. Streitwieser Jr., P. S. Bagus
    J. Am. Chem. Soc., 96, 5978-5984 (1974)
  8. 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)
  9. 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)
  10. Chemische Syntheseplanung mit dem Computer
    I. K. Ugi, J. Gasteiger, J. Brandt, J. F. Brunnert, W. Schubert
    IBM-Nachrichten, 221, 185-189 (1974)
  11. Über den stereochemischen Verlauf von SN2 Reaktionen an cis- und trans-3-Äthoxycyclobutylverbindungen
    T. ElGomati, J. Gasteiger, D. Lenoir, I. Ugi
    Chem. Ber., 109, 826-832 (1976)
  12. Canonical Numbering and Constitutional Symmetry
    C. Jochum, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 17, 113-117 (1977)
  13. 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)
  14. EROS - A Computer Program for Generating Sequences of Reactions
    J. Gasteiger, C. Jochum
    Topics Curr. Chem., 74, 93-126 (1978)
  15. Automatic Estimation of Ring Strain Energies
    J. Gasteiger, O. Dammer
    Tetrahedron, 34, 2939-2945 (1978)
  16. An Algorithm for Estimating Heats of Reaction
    J. Gasteiger
    Comput. Chem., 2, 85-88 (1978)
  17. A New Model for Calculating Atomic Charges in Molecules
    J. Gasteiger, M. Marsili
    Tetrahedron Lett., 3181-3184 (1978)
  18. Neue Anwendungsgebiete für 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)
  19. Automatische Erzeugung pericylischer Reaktionen
    J. Gasteiger
    Z. Naturforsch., 34b, 67-75 (1979)
  20. Critical Evaluation of Additivity Schemes for Estimating Heats of Atomization
    J. Gasteiger, P. Jacob, U. Strau
    Tetrahedron, 35, 139-146 (1979)
  21. An Algorithm for the Perception of Synthetically Important Rings
    J. Gasteiger, C. Jochum
    J. Chem. Inf. Comput. Sci., 19, 43-48 (1979)
  22. 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)
  23. A Representation of Pi-Systems for Efficient Computer Manipulation
    J. Gasteiger
    J. Chem. Inf. Comput. Sci., 19, 111-115 (1979)
  24. Automatic Estimation of Heats of Atomization and Heats of Reaction
    J. Gasteiger
    Tetrahedron, 35, 1419-1426 (1979)
  25. 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)
  26. Das Syntheseplanungsprogramm EROS
    J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
    Informal Commun. Math. Chem. (MATCH), 6, 177-200 (1979)
  27. Eine Renaissance des Elektronegativitätsbegriffes
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 28, 17-20 (1980)
  28. Elektronegativität - erneut gewürdigt
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 28, 170-172 (1980)
  29. Iterative Partial Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges
    J. Gasteiger, M. Marsili
    Tetrahedron, 36, 3219-3228 (1980)
  30. Beta-Ketonphosphonsäureester aus alpha-Chloroxiranen
    J. Gasteiger, C. Herzig
    Tetrahedron Lett., 2687-2688 (1980)
  31. 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)
  32. Pi-Charge Distributions from Molecular Topology and Pi-Orbital Electronegativity
    M. Marsili, J. Gasteiger
    Croat. Chem. Acta, 53, 601-614 (1980)
  33. Inwieweit bestimmt die Bindungsstruktur eines Moleküls die Ladungsverteilung?
    J. Gasteiger, M. Marsili
    Z. Analyt. Chem., 304, 258-259 (1980)
  34. Prediction of Proton Magnetic Resonance Shifts: The Dependence on Hydrogen Charges Obtained by Iterative Partial Equalization of Orbital Electronegativity
    J. Gasteiger, M. Marsili
    Org. Magn. Resonance, 15, 353-360 (1981)
  35. Reaktionen eines heterocyclischen Systems mit ambidenter Reaktivität
    J. Gasteiger, U. Strau, U. Schubert
    Angew. Chem., 93, 931-932 (1981) Reactions of a Heterocyclic System Having Ambidentate Reactivity
    J. Gasteiger, U. Strau, U. Schubert
    Angew. Chem. Int. Ed. Engl., 20, 867-868 (1981)
  36. Das 2-Chloroxiran-alpha-Chlorketon-Reaktivitätsspektrum
    J. Gasteiger, C. Herzig
    Angew. Chem., 93, 933-934 (1981) The 2-Chloroxirane-alpha-Chloroketone Reactivity Spectrum
    J. Gasteiger, C. Herzig
    Angew. Chem. Int. Ed. Engl., 20, 868-869 (1981)
  37. Synthesis and Acylation of 2-(2,5-Dihydro-1,3-thiazol-2-yl)-2-phenylhydrazonoacetic acid esters
    J. Gasteiger, U. Strau
    Heterocycles, 16, 199-202 (1981)
  38. Darstellung und Eigenschaften alkylsubstituierter alpha-Chlor- und alpha-Bromoxirane
    J. Gasteiger, C. Herzig
    J. Chem. Research (S) 1981, 113; (M) 1981, 1101-1131
  39. Synthetic Applications of 2-Chlorooxiranes: Preparation of Thiazoles, Dihydrothiazoles, and Selenazoles
    J. Gasteiger, C. Herzig
    Tetrahedron, 37, 2607-2611 (1981)
  40. Die Synthese von alpha-Arylhydrazono-2,5-dihydro-2-methyl-2-thiazolessigsäureester und deren Umlagerung unter elektrophilem Angriff
    J. Gasteiger, U. Strau
    Chem. Ber., 114, 2336-2347 (1981)
  41. 2-Chloroxirane als Synthone zur Darstellung sechsgliedriger Heterocyclen
    C. Herzig, J. Gasteiger
    Chem. Ber., 114, 2348-2354 (1981)
  42. Umlagerung von alpha-Arylhydrazono-2,5-dihydro-2-thiazolessigsäureestern unter nucleophilem Angriff
    J. Gasteiger, U. Strau, U. Schubert
    Chem. Ber., 115, 26-38 (1982)
  43. Reaktion von 2-Chloroxiranen mit Phosphiten und Phosphanen: Ein neuer Zugang zu beta-Carbonylphosphonsäureestern und -phosphoniumsalzen
    C. Herzig, J. Gasteiger
    Chem. Ber., 115, 601-614 (1982)
  44. 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)
  45. Computer-Assisted Synthesis Design - Present State and Future Perspectives
    J. Gasteiger
    La Chimica e L'Industria (Milano), 64, 714-721 (1982)
  46. Extension of the Method of Iterative Partial Equalization of Orbital Electronegativity to Small Ring Systems
    M. D. Guillen, J. Gasteiger
    Tetrahedron, 39, 1331-1335 (1983)
  47. New Empirical Models of Substituent Polarisability and their Application to Stabilisation Effects in Positively Charged Species
    J. Gasteiger, M. G. Hutchings
    Tetrahedron Lett., 24, 2537-2540 (1983)
  48. Residual Electronegativity - An Empirical Quantification of Polar Influences and its Application to the Proton Affinity of Amines
    M. G. Hutchings, J. Gasteiger
    Tetrahedron Lett., 24, 2541-2544 (1983)
  49. Dipole Moments Obtained by Iterative Partial Equilisation of Orbital Electronegativity
    J. Gasteiger, M. D. Guillen
    J. Chem. Research (S) 1983, 304-305; (M) 1983, 2611-2624
  50. Quantification of Effective Polarisability. Applications to Studies of X-Ray Photoelectron Spectroscopy and Alkylamine Protonation
    J. Gasteiger, M. G. Hutchings
    J. Chem. Soc. Perkin 2, 559-564 (1984)
  51. Quantitative Models of Gas-Phase Proton Transfer Reactions Involving Alcohols, Ethers, and their Thio Analogs. Correlation Analyses Based on Residual Electronegativity and Effective Polarizability
    J. Gasteiger, M. G. Hutchings
    J. Am. Chem. Soc., 106, 6489-6495 (1984)
  52. 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)
  53. Computer Assisted Organic Chemistry: An Introduction into the EROS System
    M. Marsili, J. Gasteiger, R. E. Carter
    Chimica Oggi, 9, 11-18 (1984)
  54. 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)
  55. Electronegativity Equalization: Application and Parametrization
    W. J. Mortier, K. Van Genechten, J. Gasteiger
    J. Am. Chem. Soc., 107, 829-835 (1985)
  56. A Quantitative Empirical Treatment of C-13 NMR Chemical Shift Variations on Successive Substitution of Methane by Halogen Atoms
    J. Gasteiger, I. Suryanarayana
    Magn. Reson. Chem., 23, 156-157 (1985)
  57. Nucleophilic Substitution at a Saturated Carbon Atom with Retention of Configuration: The Reaction of trans-2-Halo-3-tert-butyloxiranes with Phenolates
    J. Gasteiger, K. Kaufmann, C. Herzig, T. W. Bentley
    Tetrahedron Lett., 26, 4337-4340 (1985)
  58. Diastereospecific Synthesis of Fungicidal threo- and erythro-alpha-Hydroxy Aminals
    J. Gasteiger, K. Kaufmann
    Tetrahedron Lett., 26, 4341-4344 (1985)
  59. Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes
    J. Gasteiger, H. Saller
    Angew. Chem., 97, 699-701 (1985) Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept
    J. Gasteiger, H. Saller
    Angew. Chem. Int. Ed. Engl., 24, 687-689 (1985)
  60. A Quantitative Description of Fundamental Polar Reaction Types. Proton and Hydride Transfer Reactions Connecting Alcohols and Carbonyl Compounds in the Gas Phase
    M. G. Hutchings, J .Gasteiger
    J. Chem. Soc. Perkin 2, 447-454 (1986)
  61. Correlation Analyses of the Aqueous Phase Acidities of Alcohols and Gem-Diols, and of Carbonyl Hydration Equlibria, using Electronic and Structural Parameters
    M. G. Hutchings, J. Gasteiger
    J. Chem. Soc. Perkin 2, 455-462 (1986)
  62. Chemie und Expertensysteme - Von Information zu Wissen
    J. Gasteiger
    Nachr. Chem. Tech. Lab., 34, 228-230 (1986)
  63. Elucidating Chemical Reactivity by Pattern Recognition Methods
    J. Gasteiger, H. Saller, P. Löw
    Anal. Chim. Acta, 191, 111-123 (1986)
  64. 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. Löw, M. Marsili,
    H. Saller, K. Yuki
    Topics Curr. Chem., 137, 19-73 (1987)
  65. Approaches towards a Unified Empirical Treatment of Carbon-13 NMR Chemical Shifts. Part I. Correlation Analyses of Data on Alkanes and Aliphatic Alcohols and Amines
    I. Suryanarayana, J. Gasteiger
    Indian J. Chem., 26A, 562-569 (1987)
  66. Struktur-Wirkungsbeziehungen bei Geschmacksstoffen
    H.-D. Belitz, H. Rohse, W. Stempfl, H. Wiesner, J. Gasteiger, Ch. Hiller
    Lebensmittelchem. Gerichtl. Chem., 41, 77-82 (1987)
  67. Electrostatic Interactions in Molecular Mechanics (MM2) Calculations via PEOE Partial Charges. I. Haloalkanes
    L. G. Hammarström, T. Liljefors, J. Gasteiger
    J. Comput. Chem., 9, 424-440 (1988)
  68. Multidimensional Explorations into Chemical Reactivity: The Reactivity Space
    J. Gasteiger, P. Röse, H. Saller
    J. Mol. Graphics, 6, 87-92 (1988)
  69. A Unified Empirical Treatment of Carbon - 13 NMR Chemical Shifts: Part II - Correlation Analysis on Carbonyl Compounds
    I. Suryanarayana, J. Gasteiger
    Indian J. Chem., 27A, 932-936 (1988)
  70. Der Computer in der Massenspektrometrie
    V. Schubert, W. Bremser, R. Neudert, H. Kubinyi, J. Gasteiger, K. Varmuza
    Nachr. Chem. Tech. Lab., 37, 720-728 (1989)
  71. A Case Study in Computer-Assisted Organic Synthesis Design
    J. Gasteiger
    Chimica Oggi, 4, 65-72 (1989)
  72. Computer-assisted Reaction Prediction and Synthesis Design
    J. Gasteiger, W.-D. Ihlenfeldt, P. Röse, R. Wanke
    Anal. Chim. Acta, 235, 65-75 (1990)
  73. Automated Derivation of Reaction Rules for the EROS 6.0 System for Reaction Prediction
    P. Röse, J. Gasteiger
    Anal. Chim. Acta, 235, 163-168 (1990)
  74. ChemInform - An Integrated Information System on Chemical Reactions
    A. Parlow, C. Weiske, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 30, 400-402 (1990)
  75. Models for the Representation of Knowledge about Chemical Reactions
    J. Gasteiger, M. Marsili, M. G. Hutchings, H. Saller, P. Löw, P. Röse, K. Rafeiner
    J. Chem. Inf. Comput. Sci., 30, 467-476 (1990)
  76. 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)
  77. Applications of Neural Networks in Chemistry
    J. Gasteiger, J. Zupan
    CICS Japan Bulletin, 9, 14-23 (1991)
  78. 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)
  79. Quantitative Empirical Treatment of 13C-NMR Chemical Shifts of Aliphatic Halides
    I. Suryanarayana, J. Gasteiger
    Magn. Reson. Chem., 29, 975-984 (1991)
  80. The Generation of 3D-Models of Host-Guest Complexes
    J. Sadowski, C. Rudolph, J. Gasteiger
    Anal. Chim. Acta, 265, 233-241 (1992)
  81. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules
    J. Gasteiger, C. Rudolph, J. Sadowski
    Tetrahedron Comput. Method., 3, 537-547 (1992)
  82. Elucidation of Reactions in the Mass Spectrometer
    S. Bauerschmidt, W. Hanebeck, K.-P. Schulz, J. Gasteiger
    Anal. Chim. Acta, 265, 169-181 (1992)
  83. The Prediction of Mass Spectra from Structural Information
    J. Gasteiger, W. Hanebeck, K.-P. Schulz
    J. Chem. Inf. Comput. Sci., 32, 264-271 (1992)
  84. A Collection of Computer Methods for Synthesis Design and Reaction Prediction
    J. Gasteiger, W.-D. Ihlenfeldt, P. Röse
    Recl. Trav. Chim. Pays-Bas, 111, 270-290 (1992)
  85. ChemInform - Vom gedruckten Referatedienst zur Reaktionendatenbank
    J. Gasteiger, C. Weiske
    Nachr. Chem. Tech. Lab., 40, 1114-1120 (1992)
  86. 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)
  87. Neuronal Networks and Modelling in Chemistry
    M. Tusar, J. Zupan, J. Gasteiger
    J. Chim. Phys., 89, 1517-1529 (1992)
  88. Rapid Empirical Calculation of the First (n or _) Ionization Potential of Organic Molecules
    W. Hanebeck, J. Gasteiger
    J. Comput. Chem., 14, 138-154 (1993)
  89. Analysis of the Reactivity of Single Bonds in Aliphatic Molecules by Statistical and Pattern Recognition Methods
    J. Gasteiger, K.-P. Schulz, C. Kredler
    J. Chem. Inf. Comput. Sci., 33, 385-394 (1993)
  90. Elucidation of Chemical Reactivity Using an Associative Memory System
    K.-P. Schulz, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 33, 395-406 (1993)
  91. Neural Nets for Mass and Vibrational Spectra
    J. Gasteiger, X. Li, V. Simon, M. Novic, J. Zupan
    J. Molec. Struct., 292, 141-160 (1993)
  92. 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)
  93. 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)
  94. On the Topology Distortion in Self-Organizing Feature Maps
    X. Li, J. Gasteiger, J. Zupan
    Biol. Cybern., 70, 189-198 (1993)
  95. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders
    J. Sadowski, J. Gasteiger
    Chem. Reviews, 93, 2567-2581 (1993)
  96. 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)
  97. 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)
  98. HORACE: An Automatic System for the Hierarchical Classification of Chemical Reactions
    J. R. Rose, J. Gasteiger
    J. Chem. Inf. Comput. Sci., 34, 74-90 (1994)
  99. 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)
  100. 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)
  101. Hash Codes for the Identification and Classification of Molecular Structure Elements
    W.-D. Ihlenfeldt, J. Gasteiger
    J. Comput. Chem., 15, 793-813 (1994)
  102. 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)
  103. Die Bestimmung größter deckungsgleicher Teilstrukturen mit einem genetischen Algorithmus: Anwendung in der Syntheseplanung und zur strukturellen Analyse biologischer Aktiviätt
    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)
  104. Computer Assisted Prediction of the Degradation of Chemicals: Hydrolysis of Amides and Benzoylphenylureas
    J. Gasteiger, U. Hondelmann, P. Röse, W. Witzenbichler
    J. Chem. Soc. Perkin 2, 193-204 (1995)
  105. Computer-Assisted Design of Syntheses for Heterocyclic Compounds
    R. Fick, W.-D. Ihlenfeldt, J. Gasteiger
    Heterocycles, 40, 993-1007 (1995)
  106. 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)
  107. 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)
  108. Variation of the Oxime Function of bispyridinium-type allosteric Modulators of M2 - cholinoceptors
    J. Gasteiger, U. Holzgrabe, E. Kostenis, K. Mohr, U. Sührig, M. Wagener
    Pharmazie, 50, 99-105 (1995)
  109. 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)
  110. Chemie auf dem Internet - Neue Wege der Vermittlung chemischer Information
    W.-D. Ihlenfeldt, J. Gasteiger
    Chemie in unserer Zeit, 29, 249-259 (1995)
  111. Automatic Extraction of Chemical Knowledge from Organic Reaction Data: Addition of Carbon Hydrogen Bonds to Carbon-Carbon Double Bonds
    L. Chen, J. Gasteiger, J. R. Rose
    J. Org. Chem., 60, 8002-8014 (1995)
  112. Computergestützte 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)
  113. 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)
  114. 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)
  115. 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)
  116. 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)
  117. 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)
  118. 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)
  119. Das Computer-Chemie-Centrum an der Universität Erlangen-Nürnberg
    P. v. Ragu Schleyer, J. Gasteiger, T. Clark
    Nachr. Chem. Tech. Lab., 44, 390-393 (1996)
  120. 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)
  121. Neue Leitstrukturen aus dem Computer
    G. Barnickel, J. Gasteiger, G. Klebe, P. Levi, A. Zell
    Nachr. Chem. Tech. Lab., 44, 863-872 (1996)
  122. 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)
  123. 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)
  124. 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)
  125. 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)
  126. Kooperative, rechnergestützte IR-Spektreninterpretation - Neue Wege für die Infrarotspektroskopie
    J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
    GIT Fachzeitschr. Labor, 283-286 (1997)
  127. 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)
  128. Checking the Projection Display of Multivariate Data with Colored Graphs
    B. Bienfait, J. Gasteiger
    J. Mol. Graphics Mod., 15, 203-215 (1998)
  129. 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)
  130. 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)
  131. 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)
  132. Making the Computer Understand Chemistry
    J. Gasteiger
    Internet J. Chemistry, 1, 33, (1998) URL: http://www.ijc.com/articles/1998v1/33/
  133. 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. Höllering, T. Kostka
    Chemosphere, 38, 1811-1823 (1999)
  134. 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)
  135. Dissertationen ins Netz
    W.-D. Ihlenfeldt, R. Höllering, J. Gasteiger
    Nachr. Chem. Tech. Lab., 47, 656-660 (1999)
  136. Self-Organizing Neural Networks for Visualization and Quantification of Molecular Similarity
    J. Polanski, J. Gasteiger
    Acta Poloniae Pharm., 56, 112-122 (1999)
  137. 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
    Chemistry - A European Journal, 6, 920-927 (2000)
  138. Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases
    K. Voigt, J. Gasteiger, R. Brüggemann
    J. Chem. Inf. Comput. Sci., 40, 44-49 (2000)
  139. The Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis
    R. Höllering, J. Gasteiger, L. Steinhauer, K.-P. Schulz, A. Herwig
    J. Chem. Inf. Comput. Sci., 40, 482-494 (2000)
  140. Prediction of Three-Dimensional Molecular Structures Using Information from Infrared Spectra
    M. C. Hemmer, J. Gasteiger
    Anal. Chim. Acta, 420, 145-154 (2000)
  141. 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)
  142. The Search for the Spatial and Electronic Requirements of a Drug
    S. Handschuh, J. Gasteiger
    J. Mol. Model., 6, 358-378 (2000)
  143. Molecular Modeling of Fullerene Dendrimers
    H. Schönberger, C. H. Schwab, A. Hirsch, J. Gasteiger
    J. Mol. Model., 6, 379-395 (2000)
  144. Computer-Assisted Synthesis and Reaction Planning in Combinatorial Chemistry
    J. Gasteiger, M. Pförtner, M. Sitzmann, R. Höllering, O. Sacher, T. Kostka, N. Karg
    Persp. Drug Discov. Design, 20, 1-21 (2000)
  145. 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)
  146. 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)
  147. 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)
  148. 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)
  149. The Use of Self-Organising Neural Networks in Dye Design
    A.J. Greaves, J. Gasteiger
    Dyes and Pigments, 49, 51-63 (2001)
  150. Internet-Assisted Exercises in Structural Analysis
    H. Thomas, S. Paasch, S. Machill, S. Thiele, K. Herzog, M. Hemmer, J. Gasteiger, R. Salzer
    Fresenius J. Anal. Chem., 371, 4-10 (2001)
  151. Neural Networks and Genetic Algorithms in Drug Design
    L. Terfloth, J. Gasteiger
    Drug Discovery Today (Supplement: Genomics), 15, 102-108 (2001)
  152. Self-organizing Neural Networks in Drug Design
    L. Terfloth, J. Gasteiger
    Screening - Trends in Drug Discovery, 2 (4), 49-51, (2001)
  153. 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. Höllering, T. Kleinöder, T. Kostka, C. Schwab, P. Selzer, L. Steinhauer
    SAR QSAR in Environm. Res., 13 (1), 89-110 (2002)
  154. Prediction of 1H NMR Chemical Shifts Using Neural Networks
    J. Aires de Sousa, M. Hemmer, J. Gasteiger
    Anal. Chem, 74, 80-90 (2002)
  155. 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)
  156. Chemical Structure Representation for Information Exchange
    T. Engel, J. Gasteiger
    Online Information Review, 26, 139-145 (2002)
  157. 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)
  158. 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)
  159. 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)
  160. 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)
  161. 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)
  162. Aminosäuren - multimedial
    A. Schunk, J. Gasteiger
    N i U - Chemie, 14, 136-138 (2003)
  163. Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptor
    A. Yan, J. Gasteiger
    QSAR Comb. Sci., 22, 821-829 (2003)
  164. Physicochemical Effects in the Representation of Molecular Structures for Drug Designing
    J. Gasteiger
    Mini Rev. Med. Chem., 3, 789-796 (2003)
  165. 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)
  166. Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods
    A.Yan, J. Gasteiger, M. Krug, S. Anzali
    J. Comp.-Aided Mol. Design, 18, 75-87 (2004)
  167. Chirality Codes and Molecular Structure
    J. Aires-de-Sousa, J. Gasteiger, I. Gutman, D. Vidovic
    J. Chem. Inf. Comput. Sci., 44, 831-836 (2004)
  168. 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)
  169. 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)
  170. 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)
  171. Enabling the exploration of biochemical pathways
    M. Reitz, O. Sacher, A. Tarkhov, D. Trümbach, J. Gasteiger
    Org. Biomol. Chem., 2, 3226-3237 (2004)
  172. 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)
  173. 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)
  174. 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)
  175. 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, 66, 345-353 (2005)
  176. 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)
  177. InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets
    F. Oellien, W.-D. Ihlenfeldt, J. Gasteiger
    J. Chem. Inf. Model., 45, 1456-1467 (2005)
  178. Virtual computational chemistry laboratory - design and description
    I. V. Tetko, J. Gasteiger, R. Todeschini, A. Mauri, D. Livingstone, P. Ertl, V.A.Palyulin, E.V. Radchenko, N.S. Zefirov, A.S. Makarenko, V. Yu. Tanchuk & V.V. Prokopenko
    J. Comput.-Aided Mol. Des., 19, 453-463 (2005)
  179. 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)
  180. Chemoinformatics - an important scientific discipline
    J. Gasteiger
    Computers and Applied Chemistry, 22, 827-831 (2005)
  181. Chemoinformatics - a new field with a long tradition
    J. Gasteiger
    Anal. Bioanal. Chem., 384, 57-64 (2006)
  182. The central role of chemoinformatics
    J. Gasteiger
    Chemom. Intell. Lab. Syst., 82, 200-209 (2006)
  183. 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)
  184. Chemoinformatics-An Important Scientific Discipline
    J.Gasteiger, K.Funatsu
    J.Comput. Chem.Jpn., 2, 53-58 (2006)
  185. A novel workflow for the inverse QSPR problem using mulitobjective optimization
    N. Brown, B. McKay, J. Gasteiger
    J. Comput. Aided Mol. Des., 20, 333-341 (2006)
  186. Of Molecules and Humans
    J. Gasteiger
    J. Med. Chem., 49, 6429-6434 (2006)
  187. Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors
    J. Zhang, T. Kleinöder, J. Gasteiger
    J. Chem. Inf. Model., 46, 2256-2266 (2006)
  188. 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)
  189. Query Generation to Search for Inhibitors of Enzymatic Reactions
    M. Reitz, A. v. Homeyer, J. Gasteiger
    J. Chem. Inf. Model., 46, 2333-2341 (2006)
  190. Analyzing Biochemical Pathways Using Neural Networks and Genetic Algorithms
    J. Gasteiger, M. Reitz, Y. Han, O. Sacher
    Aust. J. Chem., 59, 854-858 (2006)
  191. 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)
  192. Comparative Molecular Surface Analysis (CoMSA) for Virtual Combinatorial Library Screening of Styrylquinoline HIV-1 Blocking Agents
    H. Niedbala, J. Polanski, R. Gieleciak, R. Musiol, D. Tabak, B. Podeszwa, A. Bak, A. Palka, J-F. Mouscadet, J. Gasteiger, M. Le Bret
    Combinatorial Chemistry & High Throughput Screening, 9, 753-770 (2006)
  193. Modeling Chemical Reactions for Drug Design
    J. Gasteiger
    J. Comput Aided Mol Des (Springer), 21:33-52, (2007)
  194. Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein
    D. Kaiser, L. Terfloth, S. Kopp, J. Schulz, R. de Laet, P. Chiba, G.F. Ecker, J. Gasteiger
    J. Med.Chem., 50, 1698-1702, (2007)
  195. Ligand-Based Models for the Isoform Specificy of Cytochrome P450 3A4, 2D6, and 2C9 Substrates
    L. Terfloth, B. Bienfait, J. Gasteiger
    J. Chem. Inf. Model., 47, 1688-1701,(2007)
  196. De Novo Design and Synthetic Accessibility
    J. Gasteiger
    J. Comput. Aided Mol.Des., 21:307-309, (2007)
  197. Structure and Reaction Based Evaluation of Synthetic Accessibility
    K. Boda, Th. Seidel, J. Gasteiger
    J. Comput. Aided Mol.Des., 21:311-325, (2007)
  198. Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps
    D.P. Hristozov, T.I. Oprea, J. Gasteiger
    J. Chem. Inf. Model., 47, 2044-2062, (2007)
  199. Virtual Screening Applications: A Study of Ligand-Based Methods and Different Structure Representations in Four Different Scenarios
    D.P. Hristozov, T.I. Oprea, J. Gasteiger
    J. Comput. Aided Mol.Des., 21:617-640, (2007)
  200. Simple Method for the Prediction of the Separation of Racemates with High-Performance Liquid Chromatography on Whelk-O1 Chiral Stationary Phase
    A. Del Rio, J. Gasteiger
    Journal of Chromatography A, 1185 (2008) 49-58
  201. Multilabeled Classification Approach to find a Plant Source for Terpenoids
    D.P. Hristozov, J. Gasteiger, F.B. Da Costa
    J. Chem. Inf. Model., 48, 56-67, (2008)
  202. Modeling anty-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles
    M. Boiani, H. Cerecetto, M. Gonzalez, J. Gasteiger
    J. Chem. Inf. Model., 48, 213-219, (2008)
  203. Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database
    J. Apostolakis, O. Sacher, R. Körner, J. Gasteiger
    J. Chem. Inf. Model., 48, 1190-1198, (2008)
  204. Neural Networks as a Valuable Tool to Differentiate between Sesquiterpene Lactones Inhibitory Activity on Serotonin Release and on NF-kB
    S. Wagner, R. Arce, R. Murillo, L. Terfloth, J. Gasteiger, I. Merfort
    J. Med. Chem., 51, 1324-1332, (2008)
  205. The Challenge of Molecular Structure Representation for Property Prediction
    J. Gasteiger
    Chimie Informatique, 320-321, (2008)