Johann Gasteiger

2008
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)

Coauthor Index

1	João Aires-de-Sousa	[29] [33]
2	Scheila Anzali	[21]
3	Soheila Anzali	[17] [32]
4	Gerhard Barnickel	[17] [21]
5	Susanne Bauerschmidt	[22]
6	Henri Bauknecht	[18]
7	Harald Bayer	[18]
8	José I. Borrell	[31]
9	Hans Briem	[35]
10	Nathan Brown	[34]
11	Rainer Brüggemann	[27]
12	Jiangang Chen	[25]
13	Lingran Chen	[24]
14	Ralf Fick	[8]
15	Kimito Funatsu	[24]
16	François Gilardoni	[34]
17	Bernd Goldfuss	[25]
18	Ivan Gutman	[33]
19	Sandra Handschuh	[21] [23] [25]
20	Wolfgang Hanebeck	[9]
21	Achim Herwig	[26]
22	Robert Höllering	[26]
23	K. N. Houk	[25]
24	M. G. Hutchings	[6]
25	Wolf-Dietrich Ihlenfeldt	[8] [12] [16] [36]
26	Clemens Jochum	[1] [4] [5]
27	Gabi Kastenmüller	[38]
28	Gerhard Klebe	[13] [21]
29	C. Kredler	[11]
30	Michael Krug	[17] [21] [32]
31	Paul Levi	[18] [21]
32	P. Loew	[6]
33	Mario Marsili	[6]
34	Marta Mateu	[31]
35	Ben McKay	[34]
36	Hans-Werner Mewes	[38]
37	Thomas Mietzner	[21]
38	Tadashi Nakata	[24]
39	Frank Oellien	[36]
40	Axel Parlow	[7]
41	Rosalia Pascual	[31]
42	Eric Pellegrini	[37]
43	Jaroslaw Polanski	[17]
44	K. Rafeiner	[6]
45	P. Roese	[6]
46	J. Royce Rose	[8] [14] [15]
47	Oliver Sacher	[24]
48	Jens Sadowski	[13] [17] [18] [19] [21]
49	Heinz Saller	[6]
50	Hiroko Satoh	[24]
51	Klaus-Peter Schulz	[9] [10] [11] [26]
52	Jan H. Schuur	[19] [20]
53	C. H. Schwab	[21]
54	Paul Selzer	[19] [20]
55	H. Siemens	[21]
56	Simon Spycher	[37]
57	Larissa Steinhauer	[19] [26]
58	Valentin Steinhauer	[19]
59	Andreas Teckentrup	[21] [35]
60	Jordi Teixidó	[31]
61	Dietrich Trümbach	[28]
62	Dusica Vidovic	[33]
63	Kristina Voigt	[27]
64	Markus Wagener	[17] [18] [21] [23]
65	Frank Weber	[21]
66	Christian Weiske	[7]
67	T. Will	[21]
68	Aixia Yan	[30] [32]
69	Andreas Zell	[18] [21]

Colors in the list of coauthors