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Kubinyi, H. (Ed.), 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, 1993.


Kohonen, T., Self-organized formation of topologically correct feature maps, Biol. Cybern., 43 (1982) 59-69; Self-Organisation and Associative Memory; 3rd Ed., Springer, Berlin, 1989; Proc. IEEE, 78 (1990) 1460-1480; Self-Organizing Maps, Eds. Huang, T. S., Kohonen, T. and Schröder, M.R., Springer, Berlin, 1995.


Zupan, J. and Gasteiger, J., Neural networks: a new method for solving chemical problems or just a passing phase?, Anal. Chim. Acta, 248 (1991) 1-30.


Gasteiger, J. and Zupan, J., Neural networks in chemistry, Angew. Chem. Int. Ed. Engl., 32 (1993) 502-527; Angew. Chem, 105 (1993) 510-536.


Zupan, J. and Gasteiger, J., Neural Networks for Chemists: An Introduction; VCH-Publishers, Weinheim, 1993.


Sadowski, J., Rudolph, C. and Gasteiger, J., The generation of 3D-models of host-guest complexes, Anal. Chim. Acta, 265 (1992) 233-241.


Gasteiger, J., Rudolph, C. and Sadowski, J., Automatic generation of 3D-atomic coordinates for organic molecules, Tetrahedron Comput. Method., 3 (1992) 537-547.


Sadowski, J. and Gasteiger, J., From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders, Chem. Reviews, 93 (1993) 2567-2581.


Sadowski, J., Gasteiger, J. and Klebe, G., Comparison of automatic three-dimensional model builders using 639 X-ray structures, J. Chem. Inf. Comput. Sci., 34 (1994) 1000-1008.


Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges, Tetrahedron, 36 (1980) 3219-3228.


Gasteiger, J. and Saller, H., Calculation of the charge distribution in conjugated systems by a quantification of the resonance concept, Angew. Chem. Int. Ed. Engl., 24 (1985) 687-689; Angew. Chem., 97 (1985) 699-701.


Hutchings, M.G. and Gasteiger, J., Residual Electronegativity - an empirical quantification of polar influences and its application to the proton affinity of amines, Tetrahedron Lett., 24 (1983) 2541-2544.


Gasteiger, J. and Hutchings, M.G., Quantification of effective polarisability: Applications to studies of x-ray photoelectron spectroscopy and alkylamine protonation, J. Chem. Soc. Perkin, 2 (1984) 559-564.


PETRA program package, Gasteiger, J., Marsili, M., Saller, H., Hutchings, M.G. and Fröhlich, A., 1995.


SURFACE program, Version 1.0, Sadowski, J. and Gasteiger, J., 1994.


KMAP, Version 2.1, Li, X., Wagener, M. and Gasteiger, J., 1996.


Bauknecht, H. and Zell, A., Universität Stuttgart, 1995.


Bauknecht, H., Zell, A., Bayer, H., Levi, P., Wagener, M., Sadowski, J. and Gasteiger, J., Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists, J. Chem. Inf. Comput. Sci., 36 (1996) 1205-1213.


Cramer, R.D., III, Patterson, D.E., and Bunce, J.D., Comparative molecular field analysis (CoMFA): 1. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. Soc., 110 (1988) 5959-5967.


Wagener, M., Sadowski, J. and Gasteiger, J., 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.


Dunn, J.F., Nisula, B.C. and Rodbard, D., Transport of steroid hormones: Binding of 21 endogenous steroids to both testosterone-binding globulin and corticosteroid-binding globulin in human plasma, J. Clin. Endocrinol. Metab., 53 (1981) 58-68.


Mickelson, K.E., Forsthoefel, J. and Westphal, U., Steroid protein interactions, human corticosteroid binding globulin: Some physicochemical properties and binding specifity, Biochemistry, 20 (1981) 6211-6218.


Westphal, U. (Ed.), Steroid-Protein Interaction II, Springer, Berlin, Germany, 1986.


Good, A.C., So, S.S. and Richards, W.G., Structure-activity relationships from molecular similarity matrices, J. Med Chem. 36 (1993) 433-438.


Jain, A.N., Koile, K. and Chapman, D., Compass: Predicting biological activities from molecular surface properties: Performance comparisons on a steroid benchmark, J. Med. Chem., 37 (1994) 2315-2327.


Gasteiger, J., Li, X., Rudolph, C., J. Sadowski, J. and Zupan, J., Representation of molecular electrostatic potentials by topological feature maps, J. Am. Chem. Soc., 116 (1994) 4608-4620.


Gasteiger, J., Li, X. and Uschold, A., The beauty of molecular surfaces as revealed by self-organizing neural networks, J. Mol. Graphics, 12 (1994) 90-97.


Li, X., Gasteiger, J. and Zupan, J., On the topology distortion in self-organizing feature maps, Biol. Cybern., 70 (1993) 189-198.


Gasteiger, J. and Li, X., Mapping the electrostatic potential of muscarinic and nicotinic agonists with artificial neural networks, Angew. Chem. Int. Ed. Engl., 33 (1994) 643-646; Angew. Chem., 106 (1994) 671-674.


Anzali, S., Barnickel, G., Krug, M., Sadowski, J., Wagener, M., Gasteiger, J. and Polanski, J., The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid binding globulin activity of steroids, J. Comput.-Aided Mol. Design, 10 (1996) 521-534.


Polanski, J., Gasteiger, J. Wagener, M. and Sadowski, J., The comparison of molecular surfaces by neural networks and its application to quantitative structure activity studies, Quant. Struct. Act. Relat., in print.


Holzgrabe, U. and Mohr, K., Allosteric modulators of ligand binding to muscarinic acetylcholine receptors, Drug Discovery, in print.


Gasteiger, J., Holzgrabe, U., Kostenis, E., Mohr, K., Sürig, U.and Wagener, M., Variation of the oxime function of bispyridinium-type allosteric modulators of M2 – cholinoceptors, Pharmazie, 50 (1995) 99-105.


Bejeuhr, G., Holzgrabe, U., Mohr, K., Sürig, U. and von Petersenn, A., Molecular modelling and synthesis of potent stabilizers of antagonist binding to M2-cholinoceptors, Pharm. Pharmacol. Lett., 2 (1992) 100-103.


Holzgrabe, U., Wagener, M. and Gasteiger. J., Comparision of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks, J. Mol. Graph., 14 (1996) 185-195.


Barlow, T.W.J., Self-organizing maps and molecular similarity, J. Mol. Graph., 13 (1995) 24-27.


Anzali, S., Barnickel, G., Krug, M., Sadowski, J., Wagener, M. and Gasteiger, J., Evaluation of molecular surface properties using a Kohonen neural network: Studies on structure-activity relationships, In Devillers, J. (Ed.) Neural Networks in QSAR and Drug Design, Academic Press, London, 1996, pp. 209-222.


Polanski, J., Neural nets for the simulation of the molecular recognition with MS-WINDOWS environment, J. Chem. Inf. Comput. Sci., 36 (1996) 694-705.


Polanski, J., The receptor-like neural network for modelling corticosteriod and testosterone binding globulins, J. Chem. Inf. Comput. Sci., 37 (1997) 553-561.


Polanski, J., Ratajczak, A., Gasteiger, J., Galdecki, Z. and Galdecka, E., Molecular modeling and X-ray analysis for a structure-taste study of a- Arylsulfonylalkanoic Acids, J. Mol. Struct.


Moreau, G.and Broto, P., Autocorrelation of molecular structures: Application to SAR studies, Nouv. J. Chim., 4 (1980) 757-764.


Sadowski, J., Wagener, M. and Gasteiger, J., Assessing similarity and diversity of combinatorial libraries by spatial autocorrelation functions and neural networks, Angew. Chem. Int. Ed. Engl., 34 (1995) 2674-2677; Angew. Chem., 107 (1995) 2892-2895.


Carell, T., Wintner, E.A., Bashir-Hashemi, A. and Rebek, J., Jr., A Novel Procedure for synthesis of libraries containing small organic molecules, Angew. Chem. Int. Ed. Engl., 33 (1994) 2059-2061; Angew. Chem., 106 (1994) 2159-2162; Carell, T., Wintner, E.A., Bashir-Hashemi, A. and Rebek, J., Jr., A solution-phase screening procedure for the isolation of active compounds from a library of molecules, Angew. Chem. Int. Ed. Engl., 33 (1994) 2061-2064; Angew. Chem., 106 (1994) 2162-2165.


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