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Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists.

H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener, J. Sadowski, and J. Gasteiger. Journal of Chemical Information and Computer Sciences, 36 (6): 1205-1213 (1996)

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Kai Johann University of Stuttgart

Johann Winterholler

Univ. -Prof. Dr. -Ing. Johann Jessen University of Stuttgart

Dr. phil. Johann Valentowitsch University of Stuttgart

Johann Groß University of Stuttgart

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An algorithm for estimating heats of reaction.J. Gasteiger. Computers & Chemistry, 2 (2): 85-88 (1978)ChemInform - an integrated information system on chemical reactions.A. Parlow, C. Weiske, and J. Gasteiger. Journal of Chemical Information and Computer Sciences, 30 (4): 400-402 (1990)Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1.H. Satoh, O. Sacher, T. Nakata, L. Chen, J. Gasteiger, and K. Funatsu. Journal of Chemical Information and Computer Sciences, 38 (2): 210-219 (1998)HORACE: An automatic system for the hierarchical classification of chemical reactions.J. Rose, and J. Gasteiger. Journal of Chemical Information and Computer Sciences, 34 (1): 74-90 (1994)Chemical structure representation for information exchange.T. Engel, and J. Gasteiger. Online Information Review, 26 (3): 139-145 (2002)Second-generation de novo design: a view from a medicinal chemist perspective.A. Zaliani, K. Boda, T. Seidel, A. Herwig, C. Schwab, J. Gasteiger, H. Claussen, C. Lemmen, J. Degen, J. Pärn and 1 other author(s). Journal of Computer-Aided Molecular Design, 23 (8): 593-602 (2009)A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules.N. Brown, B. McKay, F. Gilardoni, and J. Gasteiger. Journal of Chemical Information and Modeling, 44 (3): 1079-1087 (2004)Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species.S. Bauerschmidt, and J. Gasteiger. Journal of Chemical Information and Computer Sciences, 37 (4): 705-714 (1997)Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists.H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener, J. Sadowski, and J. Gasteiger. Journal of Chemical Information and Computer Sciences, 36 (6): 1205-1213 (1996)Rapid empirical calculation of the first (n or π) ionization potential of organic molecules.W. Hanebeck, and J. Gasteiger. Journal of Computational Chemistry, 14 (2): 138-154 (1993)