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[*]

Prof. Dr. J. Gasteiger
Organisch-chemisches Institut der Technischen Universität München
Lichtenbergstrasse 4, D-W-8046 Garching [FRG]
Prof. Dr. J. Zupan
National Institute of Chemistry
Hajdrihova 19, SLO-61115 Ljubljana (Slovenia)

[1]

A textbook introduction to neural networks will appear shortly: J. Zupan, J. Gasteiger, Neural networks for Chemists: A Textbook, VCH, Weinheim, 1993.

[2]

For a detailed overview of neural network applications in Chemistry up to 1990 see J. Zupan, J. Gasteiger, Anal. Chim. Acta 1991, 248, 1-30.

[3]

K. J. Skinner, Chem. Eng. News 1991, 69 (40), 24-41.

[4]

A highly recommended collection of publications reflecting milestones in the development of neural networks, each with a short commentary, may be found in Neurocomputing: Foundations of Research (Eds: J. A. Anderson, E. Rosenfeld), MIT Press, Cambridge, MA, USA, 1988.

[5]

W. S. McCulloch, W. Pitts, Bull. Math. Biophys. 1943, 5, 115-133.

[6]

W. Pitts, W. S. McCulloch, Bull. Math. Biophys. 1947, 9, 127-147.

[7]

D. O. Hebb, The Organization of Behaviour, Wiley, New York, 1949.

[8]

F. Rosenblatt, Psych. Rev. 1958, 65, 386-408.

[9]

M. Minsky, S. Papert, Perceptrons, MIT Press, Cambridge, MA, USA, 1969.

[10]

J. S. Albus, Brain, Behavior and Robotics, BYTE Books, Peterborough, USA, 1981.

[11]

S.-I. Amari, Biol. Cybernetics 1977, 26, 175-185.

[12]

S. Grossberg, Biol. Cybernetics 1976, 23, 121-134.

[13]

T. Kohonen, IEEE Trans. Comput. 1972, C-21, 353-359.

[14]

C. von der Malsburg, Kybernetik 1973, 14, 85-100.

[15]

B. Widrow, M. E. Hoff, IRE ESCON Conv. Rec. 1960, 96-104.

[16]

J. J. Hopfield, Proc. Natl. Acad. Sci. USA 1982, 79, 2554-2558.

[17]

D. E. Rumelhart, G. E. Hinton, R. J. Williams in Parallel Distributed Processing, Vol. 1 (Eds.: D. E. Rumelhart, J. L. McClelland, and the PDP Research Group), MIT Press, Cambridge, MA, USA, 1986, pp. 318–362.

[18]

D. E. Rumelhart, G. E. Hinton, R. J. Williams, Nature 1986, 333, 533-536.

[19]

P. J. Werbos, Dissertation, Applied Mathematics, Harvard University, 1974.

[20]

Parallel Distributed Processing, Vol. 1 + 2 (Eds.: D. E. Rumelhart, J. L. McClelland and the PDP Research Group), MIT Press, Cambridge, MA, USA, 1986.

[21]

B. Kosko, Appl. Opt. 1987, 26, 4947-4960.

[22]

T. Kohonen, Biol. Cybernetics 1982, 43, 59-69.

[23]

T. Kohonen, Self-Organization and Associative Memory, Springer, Berlin, 1988.

[24]

H. Ritter, T. Martinetz, K. Schulten, Neuronale Netze - Eine Einführung in die Neuroinformatik selbstorganisierender Netzwerke, Addison-Wesley, Bonn, 1990.

[25]

W. Kirchner, c't 1990, 11, 248.

[26]

X. Li, J. Gasteiger, J. Zupan, unpublished results.

[27]

R. Hecht-Nielsen, Appl. Opt. 1987, 26, 4979.

[28]

K.-P. Schulz, P. Hofmann, J. Gasteiger in Software-Entwicklung in der Chemie 2 (Ed.: J. Gasteiger), Springer, Heidelberg, 1988, pp. 181-196.

[29]

V. Simon, J. Gasteiger, J. Zupan, J. Am. Chem. Soc., submitted.

[30]

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

[31]

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

[32]

M. G. Hutchings, J. Gasteiger, Tetrahedron Lett. 1983, 24, 2541-2544.

[33]

J. Gasteiger, M. G. Hutchings, J. Chem. Soc. Perkin Trans. 2 1984, 559-564.

[34]

J. Gasteiger, M. Marsili, M. G. Hutchings, H. Saller, P. Löw, P. Röse, K. Rafeiner, J. Chem. Inf. Comput. Sci. 1990, 30, 467-476.

[35]

J. C. Hoskins, D. M. Himmelblau, Comput. Chem. Eng. 1988, 12, 881-890.

[36]

V. Venkatasubramanian, R. Vaidyanathan, Y. Yamamoto, Comput. Chem. Eng. 1990, 14, 699-712.

[37]

K. Watanabe, I. Matsuura, M. Abe, M. Kubota, D. M. Himmelblau, AIChE J. 1989, 35, 1803-1812.

[38]

P. Bhagat, Chem. Eng. Prog. 1990, 86 (8), 55.

[39]

V. Venkatasubramanian, K. Chan, AIChE J. 1989, 35, 1993 -2002.

[40]

L. H. Ungar, B. A. Powell, S. N. Kamens, Comput. Chem. Eng. 1990, 14, 561-572.

[41]

N. Bhat, T. J. McAvoy, Comput. Chem. Eng. 1990, 14, 573-583.

[42]

M. E. Munk, M. S. Madison, E. W. Robb, Mikrochim. Acta 1991, II, 505-514.

[43]

E. W. Robb, M. E. Munk, Mikrochim. Acta 1990, I , 131-155.

[44]

B. Curry, D. E. Rumelhart, Tetrahedron Comput. Methodol. 1990, 3, 213-238.

[45]

F. W. McLafferty, D. B. Stauffer, J. Chem. Inf. Comput. Sci. 1985, 25, 245-252.

[46]

P. Y. Chou, G. D. Fasman, Biochemistry 1974, 13, 222-241.

[47]

W. Kabsch, C. Sander, FEBS Lett. 1983, 155, 179-182.

[48]

N. Qian, T. J. Sejnowski, J. Mol. Biol. 1988, 202, 865-884.

[49]

L. H. Holley, M. Karplus, Proc. Natl. Acad. Sci. USA 1989, 86, 152-156.

[50]

D. G. Kneller, F. E. Cohen, R. Langridge, J. Mol. Biol. 1990, 214, 171-182.

[51]

H. Bohr, J. Bohr, S. Brunak, R. M. J. Cotterill, B. Lautrup, L. Norskov, O. H. Olsen, S. B. Petersen, FEBS Lett. 1988, 241, 223-228.

[52]

H. Bohr, J. Bohr, S. Brunak, R. M. J. Cotterill, F. Fredholm, B. Lautrup, O. H. Olsen, S. B. Petersen, FEBS Lett. 1990, 261, 43-46.

[53]

H. Andreassen, H. Bohr, J. Bohr, S. Brunak, T. Bugge, R. M. J. Cotterill, C. Jacobsen, P. Kusk, B. Lautrup, J. Acquired Immune Defic. Syndr. 1990, 3, 615.

[54]

J. D. Bryngelson, J. J. Hopfield, S. N. Sothhard, Tetrahedron Comput. Methodol. 1990, 3, 129-141.

[55]

M. S. Friedrichs, P. G. Wolynes, Tetrahedron Comput. Methodol. 1990, 3, 175-190.

[56]

G. L. Wilcox, M. Poliac, M. N. Liebman, Tetrahedron Comput. Methodol. 1990, 3, 191-211.

[57]

J. Zupan, F. X. Rius, Anal. Chim. Acta 1990, 239, 311-315.

[58]

M. Tusar, F. X. Rius, J. Zupan, Mitteilungsblatt der GDCh-Fachgruppe "Chemie - Information - Computer (CIC)" 1991, 19, 72-84.

[59]

T. Aoyama, Y. Suzuki, H. Ichikawa, J. Med. Chem. 1990, 33, 905-908.

[60]

T. Aoyama, Y. Suzuki, H. Ichikawa, J. Med. Chem. 1990, 33, 2583-2590.

[61]

D. W. Elrod, G. M. Maggiora, R. G. Trenary, J. Chem. Inf. Comput. Sci. 1990, 30, 477-484.

[62]

MOPAC, A General Molecular Orbital Program Package V4.0, QCPE.

[63]

A. J. Gushurst, W. L. Jorgensen, J. Org. Chem. 1988, 53, 3397-3408.

[64]

A. Fröhlich, J. Gasteiger, unpublished results.

[65]

M. Tusar, J. Zupan in Software Development in Chemistry 4 (Ed.: J. Gasteiger), Springer, Berlin, 1990, p. 363-376.

[66]

R. P. Lippmann, IEEE ASSP Magazine 1987, April, 4-22.

[67]

M. Otto, U. Hörchner in Software Development in Chemistry 4 (Ed.: J. Gasteiger), Springer, Berlin, 1990, p. 377-384.

[68]

J. Gasteiger, X. Li in Software Development in Chemistry 7 (Ed.: D. Ziessow), Springer, Berlin, 1993; X. Li, J. Sadowski, C. Rudolph, J. Gasteiger, unpublished results.

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Johann.Gasteiger@chemie.uni-erlangen.de