2008 | ||
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38 | EE | Gabi Kastenmüller, Johann Gasteiger, Hans-Werner Mewes: An environmental perspective on large-scale genome clustering based on metabolic capabilities. ECCB 2008: 56-62 |
2005 | ||
37 | EE | 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) |
36 | EE | 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) |
2004 | ||
35 | EE | 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) |
34 | EE | 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) |
33 | EE | 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) |
32 | 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) | |
2003 | ||
31 | EE | 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) |
30 | EE | 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) |
2001 | ||
29 | EE | 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) |
2000 | ||
28 | Johann Gasteiger, Dietrich Trümbach: Biochemical Pathways As a Reaction Database. German Conference on Bioinformatics 2000: 121-122 | |
27 | EE | 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) |
26 | EE | 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) |
25 | EE | 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) |
1998 | ||
24 | EE | 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) |
23 | EE | 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) |
1997 | ||
22 | EE | 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) |
1996 | ||
21 | C. 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, Scheila Anzali, Michael Krug: A Systemsatic Approach to Finding New Lead Structures Having Biological Activity. German Conference on Bioinformatics - Selected Papers 1996: 166-177 | |
20 | EE | 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) |
19 | EE | 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) |
18 | EE | 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) |
17 | 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) | |
1995 | ||
16 | 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) | |
1994 | ||
15 | EE | J. Royce Rose, Johann Gasteiger: Hierarchical Classification as an Aid to Database and Hit-List Browsing. CIKM 1994: 408-414 |
14 | EE | 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) |
13 | EE | 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) |
12 | 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) | |
1993 | ||
11 | EE | 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) |
10 | EE | 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) |
1992 | ||
9 | EE | 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) |
8 | EE | 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) |
1990 | ||
7 | EE | 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) |
6 | EE | 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) |
1979 | ||
5 | EE | 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) |
4 | EE | 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) |
3 | EE | Johann Gasteiger: A Representation of p Systems for Efficient Computer Manipulation. Journal of Chemical Information and Computer Sciences 19(2): 111-115 (1979) |
1978 | ||
2 | EE | Johann Gasteiger: An algorithm for estimating heats of reaction. Computers & Chemistry 2(2): 85-88 (1978) |
1977 | ||
1 | EE | Clemens Jochum, Johann Gasteiger: Canonical Numbering and Constitutional Symmetry. Journal of Chemical Information and Computer Sciences 17(2): 113-117 (1977) |