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[*] Prof. Dr. J. Gasteiger, [+] Dr. X. Li
Organisch-chemisches Institut der Technischen Universität München
Lichtenbergstrasse 4. D-85747 Garching (FRG)

[+] New address:
Computer-Chemie-Centrum
Universität Erlangen-Nürnberg
Nägelsbachstrasse 25, D-91052 Erlangen (FRG)
Telefax: Int. code +(9131)856566

[**] Support of this work by the Bundesministerium für Forschung und Technologie, FRG is gratefully acknowledged. We appreciate helpful discussions with Prof. J. Zupan, National Institute of Chemistry. Ljubljana, Slovenia, and the contribution of Dr. J. Sadowski in the calculation of molecular surfaces and electrostatic potentials.

[1] T. Kohonen, Biol. Cybernetics 1982, 43, 59-69.

[2] T. Kohonen, Proc. IEEE 1990, 78, 1464-1480.

[3] J.Gasteiger, J. Zupan, Angew. Chem. 1993, 105, 510-536; Angew. Chem. Int. Ed. Engl. 1993, 32, 503-527.

[4] J. Zupan, J. Gasteiger, Neural Networks for Chemists: An Introduction, VCH, Weinheim, 1993.

[5] J. Gasteiger, C. Rudolph, J. Sadowski, Tetrahedron Comput. Methodol. 1990, 3, 537-547.

[6] J. Sadowski, C. Rudolph, J. Gasteiger, Anal. Chim. Acta 1992, 265, 233-241.

[7] J. Gasteiger, M. Marsili, Tetrahedron, 1980, 36, 3219-3228.

[8] J. Gasteiger, H. Saller, Angew. Chem. 1985, 97, 699-701; Angew. Chem. Int. Ed. Engl. 1985, 24, 687-689.

[9] M. J. Connolly, Science 1983, 221, 709-713.

[10] A. Maelicke, Angew. Chem. 1984, 96, 193-219; Angew. Chem. Int. Ed. Engl. 1984, 23, 195-221.

[11] C. E. Spivak, J. A. Waters, R. S. Aronstam, Mol. Pharmacol. 1989, 36, 177-184.

[12] X. Li, J. Gasteiger, J. Zupan, Biol. Cybernetics 1993, 70, 189-198.

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