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1542424391
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The use of self-organizing neural networks in drug design
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Kubinyi, H.; Folkers, G.; Martin, Y. C., Eds.; Kluwer/ESCOM: Dordrecht, Netherlands
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Anzali S.; Gasteiger, J.; Holzgrabe, U.; Polanski, J. Sadowski, J.; Teckentrup, A.; Wagener, M. The Use of Self-Organizing Neural Networks in Drug Design. In 3D QSAR in Drug Design; Kubinyi, H.; Folkers, G.; Martin, Y. C., Eds.; Kluwer/ESCOM: Dordrecht, Netherlands, 1998; Vol. 2, pp 273-299.
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3D QSAR in Drug Design
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Anzali, S.1
Gasteiger, J.2
Holzgrabe, U.3
Polanski, J.4
Sadowski, J.5
Teckentrup, A.6
Wagener, M.7
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Self-organized formation of topologically correct feature maps
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Kohonen, T. Self-organized Formation of Topologically Correct Feature Maps. Biol. Cybern. 1982, 43, 59-69.
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Biol. Cybern.
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Kohonen, T.1
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85039524781
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Daylight Chemical Information Systems, Inc., 27401 Los Altos, Mission Viejo, CA 92691
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Daylight Chemical Information Systems, Inc., 27401 Los Altos, Mission Viejo, CA 92691, http://www.daylight.com.
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5
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1842626637
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Structure representation
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Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollmann, P. A.; Schaefer, III, H. F.; Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, U.K.
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Barnard, J. M. Structure Representation. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollmann, P. A.; Schaefer, III, H. F.; Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, U.K., 1998; pp 2818-2826.
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Encyclopedia of Computational Chemistry
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Barnard, J.M.1
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Autocorrelation of molecular structures
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Moreau, G.; Broto, P. Autocorrelation of Molecular Structures. Nouv. J. Chim. 1980, 4, 757-764.
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Moreau, G.1
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7
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0028851251
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Autocorrelation of molecular surface properties for modeling corticosteriod binding globulin and cytosolic Ah receptor activity by neural networks
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Wagener, M.; Sadowski, J.; Gasteiger, J. Autocorrelation of Molecular Surface Properties for Modeling Corticosteriod Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks. J. Am. Chem. Soc. 1995, 117, 7769-7775.
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Wagener, M.1
Sadowski, J.2
Gasteiger, J.3
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8
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0007105466
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Fining the 3D structure of a molecule in its IT spectrum
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Gasteiger, J.; Schuur, J.; Selzer, P.; Steinhauer, L.; Steinhauer, V. Fining the 3D Structure of a Molecule in its IT Spectrum. Fresenius' J. Anal. Chem. 1997, 359, 50-55.
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Fresenius' J. Anal. Chem.
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Gasteiger, J.1
Schuur, J.2
Selzer, P.3
Steinhauer, L.4
Steinhauer, V.5
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9
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49149147973
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Iterative partial equalization of orbital electronegativity - Rapid access to atomic charges
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Gasteiger, J.; Marsili, M. Iterative Partial Equalization of Orbital Electronegativity - Rapid Access to Atomic Charges. Tetrahedron 1980, 36, 3219-3228.
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Tetrahedron
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Gasteiger, J.1
Marsili, M.2
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10
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84985507234
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Calculation of charge distribution in conjugated systems by a quantification of the resonance concept
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Gasteiger, J.; Saller, H. Calculation of Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept. Angew. Chem., Int. Ed. Eng. 1985, 24, 687-689
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Angew. Chem., Int. Ed. Eng.
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Gasteiger, J.1
Saller, H.2
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12
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0000815422
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Residual electronegativity - An empirical quantification of polar influences and its application to the proton affinity of amines
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Hutchings, M. G.; Gasteiger, J. Residual Electronegativity - An Empirical Quantification of Polar Influences and its Application to the Proton Affinity of Amines. Tetrahedron Lett. 1983, 24, 2541-2544.
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Tetrahedron Lett.
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Hutchings, M.G.1
Gasteiger, J.2
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13
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37049108304
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Quantification of effective polaris-ability. Application to studies of x-ray photoelectron spectrosocpy and alkylamine protonation
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Gasteiger, J.; Hutchings, M. G. Quantification of Effective Polaris-ability. Application to Studies of X-ray Photoelectron Spectrosocpy and Alkylamine Protonation. J. Chem. Soc., Perkin Trans. 2 1984, 559-564.
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J. Chem. Soc., Perkin Trans. 2
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Gasteiger, J.1
Hutchings, M.G.2
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14
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0025158237
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A new force field for modeling metalloproteins
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Vedani, A.; Huhta, D. W. A New Force Field for Modeling Metalloproteins. J. Am. Chem. Soc. 1990, 112, 4759-4762.
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Vedani, A.1
Huhta, D.W.2
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0027673371
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A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces
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Heiden, W.; Moeckel, G.; Brickmann, J. A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces. J. Comput.-Aided Mol. Des. 1993, 7, 503-514.
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Heiden, W.1
Moeckel, G.2
Brickmann, J.3
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85039537594
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PETRA; University of Erlangen-Nuremberg
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Marsili, M.; Saller, H.; Hutchings, M. G.; Fröhlich, A.; Gasteiger, J. PETRA; University of Erlangen-Nuremberg, 1995.
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Marsili, M.1
Saller, H.2
Hutchings, M.G.3
Fröhlich, A.4
Gasteiger, J.5
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17
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85039534530
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University of Erlangen-Nuremberg; available from Moleculoar Networks GmbH, Erlangen
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Sadowski, J.; Schwab, C. H.; Gasteiger, J. CORINA, version 2.4; University of Erlangen-Nuremberg, 1998; available from Molecular Networks GmbH, Erlangen; http://www.mol-net.de.
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CORINA, Version 2.4
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Sadowski, J.1
Schwab, C.H.2
Gasteiger, J.3
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85039518582
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University of Erlangen-Nuremberg; available from Molecular Networks GmbH, Erlangen
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Sadowski, J.; Gasteiger, J. AUTOCORR, version 1.0; University of Erlangen-Nuremberg, 1994; available from Molecular Networks GmbH, Erlangen, http://www.mol-net.de.
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(1994)
AUTOCORR, Version 1.0
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Sadowski, J.1
Gasteiger, J.2
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19
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1542600223
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University of Erlangen-Nuremberg; available from Molecular Networks GmbH, Erlangen
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Sadowski, J.; Gasteiger, J. SURFACE, version 1.0; University of Erlangen-Nuremberg, 1994; available from Molecular Networks GmbH, Erlangen; http://www.mol-net.de.
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(1994)
SURFACE, Version 1.0
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Sadowski, J.1
Gasteiger, J.2
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23
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85039529514
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University of Erlangen-Nuremberg; An extended version, SONNIA, is available from Molecular Networks GmbH, Erlangen
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Li, X.; Wagener, M.; Teckentrup, A.; Gasteiger, J. KMAP, Version 4.0; University of Erlangen-Nuremberg, 1999 An extended version, SONNIA, is available from Molecular Networks GmbH, Erlangen; http://www.mol-net.de.
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KMAP, Version 4.0
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Li, X.1
Wagener, M.2
Teckentrup, A.3
Gasteiger, J.4
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24
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0032619434
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Binary quantitative structure - Activity relationship (QSAR) analysis of estrogen receptor ligands
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Gao, H.; Williams, C.; Labute, P.; Bajorath, J. Binary Quantitative Structure - Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands. J. Chem. Inf. Comput. Sci. 1999, 39, 164-168.
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