Book Cover J. Zupan, J. Gasteiger
Neural Networks in Chemistry and Drug Design: An Introduction


In the following we present a series of publications on neural networks in chemistry and drug design from our research groups. We gratefully acknowledge the permission by Wiley-VCH, Angewandte Chemie, Angewandte Chemie International Ed. Engl., and Analytica Chimica Acta to reprint the full papers.

D.1 J. Gasteiger, J. Zupan
"Neural Networks in Chemistry"
Angew. Chem. Int. Ed. Engl 32 (1993) 503 - 527.
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D.2 J. Gasteiger, J. Zupan
"Neuronale Netze in der Chemie"
Angew. Chem. 105 (1993) 510 - 536.
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D.3 J. Gasteiger, X. Li
"Abbildung elektrostatischer Potentiale muscarinischer und nicotinischer Agonisten mit künstlichen neuronalen Netzen"
Angew. Chem. 106 (1994) 671 - 674.
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D.4 J. Gasteiger, X. Li
"Mapping the Electrostatic Potential of Muscarinic and Nicotinic Agonists with Artificial Neural Networks"
Angew. Chem. Int. Ed. Engl. 33 (1994) 643 - 646.
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D.5 S. Anzali, J. Gasteiger, U. Holzgrabe, J. Polanski, J. Sadowski, A. Teckentrup, M. Wagener
"The Use of Self-Organizing Neural Networks in Drug Design"
in 3D QSAR im Drug Design - Volume 2
H. Kubinyi, G. Folkers, Y.C. Martin (Ed.), Kluwer/ESCOM, Dordrecht, NL, 1998, p. 273-299.
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D.6 L. Chen, J. Gasteiger
"Organische Reaktionen mit Hilfe neuronaler Netze klassifiziert: Michael-Additionen, Friedel-Crafts-Alkylierungen durch Alkene und verwandte Reaktionen"
Angew. Chem. 108 (1996) 844 - 846.
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D.7 L. Chen, J. Gasteiger
"Organic Reactions Classified by Neural Networks: Michael Additions, Friedel-Crafts Alkylations by Alkenes, and Related Reactions"
Angew. Chem. Int. Ed. Engl. 35 (1996) 763 - 765.
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D.8 J. Zupan, M. Novic
"General Type of a Uniform and Reversible Representation of Chemical Structures"
Anal. Chim. Acta 348 (1997) 409 - 418.
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D.9 J. Zupan
"Introduction to Artificial Neural Network (ANN) Methods: What They Are and How to Use Them"
Acta Chim. Slov. 41 (1994) 327 - 352.
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D.10 J. Zupan, M. Novic, X. Li, J. Gasteiger
"Classification of Multicomponent Analytical Data of Olive Oils using Different Neural Networks"
Anal. Chim. Acta 292 (1994) 219 - 234.
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D.11 I. Ruisanchez, J. Lozano, M. S. Larrechi, F. X. Rius, J. Zupan
"On-line Automated Analytical Signal Diagnosis in Sequential Injection Analysis Systems Using Artificial Neural Networks"
Anal. Chim. Acta 348 (1997) 113 - 128.
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D.12 J. Zupan, M. Novic, J. Gasteiger
"Neural Networks with Counter-propagation Learning Strategy Used for Modelling"
Chemom. Intell. Lab. Syst. 27 (1995) 175 - 187.
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D.13 J. Lozano, M. Novic, F.X. Rius, J. Zupan
"Modelling Metabolic Energy by Neural Networks"
Chemom. Intell. Lab. Syst. 28 (1995) 61 - 72.
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D.14 J. Zupan, M. Novic, I. Ruisanchez
"Kohonen and Counterpropagation Artificial Neural Networks in Analytical Chemistry"
Chemom. Intell. Lab. Syst. 38 (1997) 1 - 23.
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D.15 M. Novic, J. Zupan
"Investigation of Infrared Spectra-Structure Correlation Using Kohonen and Counterpropagation Neural Network"
J. Chem. Inf. Comput. Sci. 35 (1995) 454 - 466.
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D.16 M. Wagener, J. Sadowski, and J. Gasteiger
"Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks"
J. Am. Chem. Soc. 117 (1995) 7769 - 7775.
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