- 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
- 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
- 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)
- The Use of Self-Organising Neural Networks in Dye Design
A.J. Greaves, J. Gasteiger
Dyes and Pigments, 49, 51-63 (2001)
- 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)
- Prediction of Aqueous Solubility of Organic Compounds by
Topological Descriptors
A. Yan, J. Gasteiger
QSAR Comb. Sci., 22, 821-829 (2003)
- 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
- 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)
- 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)
- 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)
- 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)
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