Prediciton of Properties of Compounds
  1. 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
  2. Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds
    J. Gasteiger
    in: Physical Property Prediction in Organic Chemistry
    C. Jochum, M. G. Hicks, J. Sunkel (Editors), Springer-Verlag, Heidelberg, 1988, pp. 119-138
  3. Rapid Empirical Calculation of the First (n or pi) Ionization Potential of Organic Molecules
    W. Hanebeck, J. Gasteiger
    J. Comput. Chem., 14, 138-154 (1993)
  4. The Use of Self-Organising Neural Networks in Dye Design
    A.J. Greaves, J. Gasteiger
    Dyes and Pigments, 49, 51-63 (2001)
  5. 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)
  6. Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
    A. Yan, J. Gasteiger
    QSAR Comb. Sci., 22, 821-829 (2003)
  7. Empirical Approaches to the Calculation of Properties
    J. Gasteiger
    in: Chemoinformatics - A Textbook,
    J. Gasteiger, T. Engel (Eds.), Wiley-VCH, Weinheim, 2003, pp. 320-337
  8. 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)
  9. The de novo design of median molecules within a property range of interest
    N. Brown, B. McKay, J. Gasteiger
    J. Comp.-Aided Mol. Design, 18, 75-87 (2004)
  10. 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. Comp.-Aided Mol. Design, 19, 453-463 (2005)
  11. 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)