Johann Gasteiger

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko: Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Journal of Computer-Aided Molecular Design 25(6): 533-554 (2011)

Andrea Zaliani, Krisztina Boda, Thomas Seidel, Achim Herwig, Christof H. Schwab, Johann Gasteiger, Holger Claussen, Christian Lemmen, Jörg Degen, Juri Pärn, Matthias Rarey: Second-generation de novo design: a view from a medicinal chemist perspective. Journal of Computer-Aided Molecular Design 23(8): 593-602 (2009)

Gabi Kastenmüller, Johann Gasteiger, Hans-Werner Mewes: An environmental perspective on large-scale genome clustering based on metabolic capabilities. ECCB 2008: 56-62

Simon Spycher, Eric Pellegrini, Johann Gasteiger: Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols. Journal of Chemical Information and Modeling 45(1): 200-208 (2005)

Frank Oellien, Wolf-Dietrich Ihlenfeldt, Johann Gasteiger: InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets. Journal of Chemical Information and Modeling 45(5): 1456-1467 (2005)

Aixia Yan, Johann Gasteiger, Michael Krug, Soheila Anzali: Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. Journal of Computer-Aided Molecular Design 18(2): 75-87 (2004)

Andreas Teckentrup, Hans Briem, Johann Gasteiger: Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. Journal of Chemical Information and Modeling 44(2): 626-634 (2004)

João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic: Chirality Codes and Molecular Structure. Journal of Chemical Information and Modeling 44(3): 831-836 (2004)

Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger: A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. Journal of Chemical Information and Modeling 44(3): 1079-1087 (2004)

Rosalia Pascual, Marta Mateu, Johann Gasteiger, José I. Borrell, Jordi Teixidó: Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space. Journal of Chemical Information and Computer Sciences 43(1): 199-207 (2003)

Aixia Yan, Johann Gasteiger: Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. Journal of Chemical Information and Computer Sciences 43(2): 429-434 (2003)

Thomas Engel, Johann Gasteiger: Chemical structure representation for information exchange. Online Information Review 26(3): 139-145 (2002)

João Aires-de-Sousa, Johann Gasteiger: New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. Journal of Chemical Information and Computer Sciences 41(2): 369-375 (2001)

Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, K. N. Houk: Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities. Journal of Computer-Aided Molecular Design 14(7): 611-629 (2000)

Kristina Voigt, Johann Gasteiger, Rainer Brüggemann: Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. Journal of Chemical Information and Computer Sciences 40(1): 44-49 (2000)

Robert Höllering, Johann Gasteiger, Larissa Steinhauer, Klaus-Peter Schulz, Achim Herwig: Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. Journal of Chemical Information and Computer Sciences 40(2): 482-494 (2000)

Johann Gasteiger, Dietrich Trümbach: Biochemical Pathways As a Reaction Database. German Conference on Bioinformatics 2000: 121-122

Hiroko Satoh, Oliver Sacher, Tadashi Nakata, Lingran Chen, Johann Gasteiger, Kimito Funatsu: Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1. Journal of Chemical Information and Computer Sciences 38(2): 210-219 (1998)

Sandra Handschuh, Markus Wagener, Johann Gasteiger: Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method. Journal of Chemical Information and Computer Sciences 38(2): 220-232 (1998)

Susanne Bauerschmidt, Johann Gasteiger: Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. Journal of Chemical Information and Computer Sciences 37(4): 705-714 (1997)

Soheila Anzali, Gerhard Barnickel, Michael Krug, Jens Sadowski, Markus Wagener, Johann Gasteiger, Jaroslaw Polanski: The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids. Journal of Computer-Aided Molecular Design 10(6): 521-534 (1996)

Jan H. Schuur, Paul Selzer, Johann Gasteiger: The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity. Journal of Chemical Information and Computer Sciences 36(2): 334-344 (1996)

Johann Gasteiger, Jens Sadowski, Jan H. Schuur, Paul Selzer, Larissa Steinhauer, Valentin Steinhauer: Chemical Information in 3D Space. Journal of Chemical Information and Computer Sciences 36(5): 1030-1037 (1996)

Henri Bauknecht, Andreas Zell, Harald Bayer, Paul Levi, Markus Wagener, Jens Sadowski, Johann Gasteiger: Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists. Journal of Chemical Information and Computer Sciences 36(6): 1205-1213 (1996)

Christof H. Schwab, Sandra Handschuh, Andreas Teckentrup, Markus Wagener, Jens Sadowski, Johann Gasteiger, Paul Levi, T. Will, Andreas Zell, H. Siemens, Gerhard Klebe, Thomas Mietzner, Frank Weber, Gerhard Barnickel, Soheila Anzali, Michael Krug: A Systemsatic Approach to Finding New Lead Structures Having Biological Activity. German Conference on Bioinformatics - Selected Papers 1996: 166-177

Wolf-Dietrich Ihlenfeldt, Johann Gasteiger: Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling. Journal of Chemical Information and Computer Sciences 35(4): 663-674 (1995)

Wolf-Dietrich Ihlenfeldt, Johann Gasteiger: Hash Codes for the Indentification and Classification of Molecular Structure Elements. Journal of Computational Chemistry 15(8): 793-813 (1994)

J. Royce Rose, Johann Gasteiger: HORACE: An automatic system for the hierarchical classification of chemical reactions. Journal of Chemical Information and Computer Sciences 34(1): 74-90 (1994)

Jens Sadowski, Johann Gasteiger, Gerhard Klebe: Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. Journal of Chemical Information and Computer Sciences 34(4): 1000-1008 (1994)

J. Royce Rose, Johann Gasteiger: Hierarchical Classification as an Aid to Database and Hit-List Browsing. CIKM 1994: 408-414

Johann Gasteiger, Klaus-Peter Schulz, C. Kredler: Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods. Journal of Chemical Information and Computer Sciences 33(3): 385-394 (1993)

Klaus-Peter Schulz, Johann Gasteiger: Elucidation of chemical reactivity using an associative memory system. Journal of Chemical Information and Computer Sciences 33(3): 395-406 (1993)

Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz: Prediction of mass spectra from structural information. Journal of Chemical Information and Computer Sciences 32(4): 264-271 (1992)

Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, J. Royce Rose: Similarity concepts for the planning of organic reactions and syntheses. Journal of Chemical Information and Computer Sciences 32(6): 700-712 (1992)

Axel Parlow, Christian Weiske, Johann Gasteiger: ChemInform - an integrated information system on chemical reactions. Journal of Chemical Information and Computer Sciences 30(4): 400-402 (1990)

Johann Gasteiger, Mario Marsili, M. G. Hutchings, Heinz Saller, P. Loew, P. Roese, K. Rafeiner: Models for the representation of knowledge about chemical reactions. Journal of Chemical Information and Computer Sciences 30(4): 467-476 (1990)

Johann Gasteiger, Clemens Jochum: An Algorithm for the Perception of Synthetically Important Rings. Journal of Chemical Information and Computer Sciences 19(1): 43-48 (1979)

Clemens Jochum, Johann Gasteiger: On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry. Journal of Chemical Information and Computer Sciences 19(1): 49-50 (1979)

Johann Gasteiger: A Representation of p Systems for Efficient Computer Manipulation. Journal of Chemical Information and Computer Sciences 19(2): 111-115 (1979)

Johann Gasteiger: An algorithm for estimating heats of reaction. Computers & Chemistry 2(2): 85-88 (1978)

Clemens Jochum, Johann Gasteiger: Canonical Numbering and Constitutional Symmetry. Journal of Chemical Information and Computer Sciences 17(2): 113-117 (1977)