1. Software Development in Chemistry 1
   J. Gasteiger (Editor)
   Springer-Verlag, Berlin, 1987
2. Software Development in Chemistry 2
   J. Gasteiger (Editor)
   Springer-Verlag, Berlin, 1988
3. Software Development in Chemistry 4
   J. Gasteiger (Editor)
   Springer-Verlag, Berlin, 1990
4. Neural Networks for Chemists: An Introduction
   J. Zupan, J. Gasteiger
   VCH-Verlag, Weinheim, 1993, 300 pages, ISBN 3-527-28592-X
5. Software Development in Chemistry 10
   J. Gasteiger (Editor)
   GDCh, Frankfurt/Main, 1996
6. Encyclopedia of Computational Chemistry
   P. von R. Schleyer, Editor-in-Chief, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner, Editors
   Wiley, Chichester, UK, 1998
7. Neural Networks in Chemistry and Drug Design
   J. Zupan, J. Gasteiger
   Second Edition, Wiley-VCH, Weinheim, 1999, 380 pages, ISBN 3-527-29778-2
8. Chemoinformatics - A Textbook
   J. Gasteiger, T. Engel, Editors
   Wiley-VCH, Weinheim, 2003, 650 pages, ISBN 3-527-30681-1
9. Handbook of Chemoinformatics - From Data to Knowledge
   J. Gasteiger, Editor
   Wiley-VCH, Weinheim, 2003, 1870 pages, ISBN 3-527-30680-3