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Journal Articles
- 2022
[j65]Jürgen Bajorath, Ana L. Chávez-Hernández
, Miquel Duran-Frigola, Eli Fernández-de Gortari, Johann Gasteiger, Edgar López-López, Gerald M. Maggiora, José L. Medina-Franco, Oscar Méndez-Lucio, Jordi Mestres, Ramón Alain Miranda-Quintana, Tudor I. Oprea, Fabien Plisson, Fernando D. Prieto-Martínez, Raquel Rodríguez-Pérez, Paola Rondón-Villarreal, Fernanda I. Saldívar-González, Norberto Sánchez-Cruz, Marilia Valli:
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics 14(1): 82 (2022)- 2018
- [j64]Johann Gasteiger, Yvonne C. Martin, Anthony Nicholls, Tudor I. Oprea, Terry R. Stouch:
Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. J. Comput. Aided Mol. Des. 32(2): 313-319 (2018) - 2015
- [j63]Chihae Yang, Aleksey Tarkhov, Jörg Marusczyk, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Tomasz Magdziarz, Oliver Sacher, Christof H. Schwab, Johannes Schwöbel, Lothar Terfloth, Kirk Arvidson, Ann Richard, Andrew P. Worth, James Rathman:
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. J. Chem. Inf. Model. 55(3): 510-528 (2015) - 2014
- [j62]Zhihong Liu, Minghao Zheng, Xin Yan, Qiong Gu, Johann Gasteiger, Johan Tijhuis, Peter Maas, Jiabo Li, Jun Xu:
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability. J. Comput. Aided Mol. Des. 28(9): 941-950 (2014) - 2012
- [j61]Johann Gasteiger:
25 years of CIC - achievements and future goals. J. Cheminformatics 4(S-1): 1 (2012) - [j60]Johannes Schwöbel, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Jörg Marusczyk, Oliver Sacher, Christof H. Schwab, Aleksey Tarkhov, Lothar Terfloth, Mark T. D. Cronin:
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system. J. Cheminformatics 4(S-1): 8 (2012) - 2011
- [j59]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 A. 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. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j58]Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, 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 A. Grishina, Johann Gasteiger, 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. J. Cheminformatics 3(S-1): 20 (2011) - 2010
- [j57]Xiaoying Hu, Aixia Yan, Tianwei Tan, Oliver Sacher, Johann Gasteiger:
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods. J. Chem. Inf. Model. 50(6): 1089-1100 (2010) - 2009
- [j56]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. J. Comput. Aided Mol. Des. 23(8): 593-602 (2009) - [j55]Oliver Sacher, Martin Reitz, Johann Gasteiger:
Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases. J. Chem. Inf. Model. 49(6): 1525-1534 (2009) - [j54]Lisa Michielan, Lothar Terfloth, Johann Gasteiger, Stefano Moro:
Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates. J. Chem. Inf. Model. 49(11): 2588-2605 (2009) - [j53]Lisa Michielan, Stephanie Federico, Lothar Terfloth, Dimitar Hristozov, Barbara Cacciari, Karl Norbert Klotz, Giampiero Spalluto, Johann Gasteiger, Stefano Moro:
Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study. J. Chem. Inf. Model. 49(12): 2820-2836 (2009) - 2008
- [j52]Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa:
Multilabeled Classification Approach To Find a Plant Source for Terpenoids. J. Chem. Inf. Model. 48(1): 56-67 (2008) - [j51]Mariana Boiani, Hugo Cerecetto, Mercedes González, Johann Gasteiger:
Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles. J. Chem. Inf. Model. 48(1): 213-219 (2008) - [j50]Joannis Apostolakis, Oliver Sacher, Robert Körner, Johann Gasteiger:
Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database. J. Chem. Inf. Model. 48(6): 1190-1198 (2008) - 2007
- [j49]Johann Gasteiger:
Modeling chemical reactions for drug design. J. Comput. Aided Mol. Des. 21(1-3): 33-52 (2007) - [j48]Johann Gasteiger:
De novo design and synthetic accessibility. J. Comput. Aided Mol. Des. 21(6): 307-309 (2007) - [j47]Krisztina Boda, Thomas Seidel, Johann Gasteiger:
Structure and reaction based evaluation of synthetic accessibility. J. Comput. Aided Mol. Des. 21(6): 311-325 (2007) - [j46]Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger:
Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios. J. Comput. Aided Mol. Des. 21(10-11): 617-640 (2007) - [j45]Dimitar Hristozov, Fernando B. Da Costa, Johann Gasteiger:
Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and k-Nearest Neighbors. J. Chem. Inf. Model. 47(1): 9-19 (2007) - [j44]Lothar Terfloth, Bruno Bienfait, Johann Gasteiger:
Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates. J. Chem. Inf. Model. 47(4): 1688-1701 (2007) - [j43]Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger:
Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps. J. Chem. Inf. Model. 47(6): 2044-2062 (2007) - 2006
- [j42]Nathan Brown, Ben McKay, Johann Gasteiger:
A novel workflow for the inverse QSPR problem using multiobjective optimization. J. Comput. Aided Mol. Des. 20(5): 333-341 (2006) - [j41]Jinhua Zhang, Thomas Kleinöder, Johann Gasteiger:
Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors. J. Chem. Inf. Model. 46(6): 2256-2266 (2006) - [j40]Steffen Renner, Christof H. Schwab, Johann Gasteiger, Gisbert Schneider:
Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors. J. Chem. Inf. Model. 46(6): 2324-2332 (2006) - [j39]Martin Reitz, Alexander von Homeyer, Johann Gasteiger:
Query Generation to Search for Inhibitors of Enzymatic Reactions. J. Chem. Inf. Model. 46(6): 2333-2341 (2006) - 2005
- [j38]Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David J. Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko:
Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 19(6): 453-463 (2005) - [j37]Simon Spycher, Eric Pellegrini, Johann Gasteiger:
Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols. J. Chem. Inf. Model. 45(1): 200-208 (2005) - [j36]Frank Oellien, Wolf-Dietrich Ihlenfeldt, Johann Gasteiger:
InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets. J. Chem. Inf. Model. 45(5): 1456-1467 (2005) - 2004
- [j35]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. J. Comput. Aided Mol. Des. 18(2): 75-87 (2004) - [j34]Nathan Brown, Ben McKay, Johann Gasteiger:
The de novo design of median molecules within a property range of interest. J. Comput. Aided Mol. Des. 18(12): 761-771 (2004) - [j33]Andreas Teckentrup, Hans Briem, Johann Gasteiger:
Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. J. Chem. Inf. Model. 44(2): 626-634 (2004) - [j32]João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic:
Chirality Codes and Molecular Structure. J. Chem. Inf. Model. 44(3): 831-836 (2004) - [j31]Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger:
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. J. Chem. Inf. Model. 44(3): 1079-1087 (2004) - 2003
- [j30]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. J. Chem. Inf. Comput. Sci. 43(1): 199-207 (2003) - [j29]Aixia Yan, Johann Gasteiger:
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. J. Chem. Inf. Comput. Sci. 43(2): 429-434 (2003) - 2002
- [j28]Thomas Engel, Johann Gasteiger:
Chemical structure representation for information exchange. Online Inf. Rev. 26(3): 139-145 (2002) - 2001
- [j27]João Aires-de-Sousa, Johann Gasteiger:
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. J. Chem. Inf. Comput. Sci. 41(2): 369-375 (2001) - 2000
- [j26]Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, Kendall N. Houk:
Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities. J. Comput. Aided Mol. Des. 14(7): 611-629 (2000) - [j25]Kristina Voigt, Johann Gasteiger, Rainer Brüggemann:
Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. J. Chem. Inf. Comput. Sci. 40(1): 44-49 (2000) - [j24]Robert Höllering, Johann Gasteiger, Larissa Steinhauer, Klaus-Peter Schulz, Achim Herwig:
Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. J. Chem. Inf. Comput. Sci. 40(2): 482-494 (2000) - 1998
- [j23]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. J. Chem. Inf. Comput. Sci. 38(2): 210-219 (1998) - [j22]Sandra Handschuh, Markus Wagener, Johann Gasteiger:
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method. J. Chem. Inf. Comput. Sci. 38(2): 220-232 (1998) - 1997
- [j21]Susanne Bauerschmidt, Johann Gasteiger:
Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. J. Chem. Inf. Comput. Sci. 37(4): 705-714 (1997) - 1996
- [j20]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. J. Comput. Aided Mol. Des. 10(6): 521-534 (1996) - [j19]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. J. Chem. Inf. Comput. Sci. 36(2): 334-344 (1996) - [j18]Johann Gasteiger, Jens Sadowski, Jan H. Schuur, Paul Selzer, Larissa Steinhauer, Valentin Steinhauer:
Chemical Information in 3D Space. J. Chem. Inf. Comput. Sci. 36(5): 1030-1037 (1996) - [j17]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. J. Chem. Inf. Comput. Sci. 36(6): 1205-1213 (1996) - 1995
- [j16]Wolf-Dietrich Ihlenfeldt, Johann Gasteiger:
Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling. J. Chem. Inf. Comput. Sci. 35(4): 663-674 (1995) - 1994
- [j15]Wolf-Dietrich Ihlenfeldt, Johann Gasteiger:
Hash Codes for the Indentification and Classification of Molecular Structure Elements. J. Comput. Chem. 15(8): 793-813 (1994) - [j14]J. Royce Rose, Johann Gasteiger:
HORACE: An automatic system for the hierarchical classification of chemical reactions. J. Chem. Inf. Comput. Sci. 34(1): 74-90 (1994) - [j13]Jens Sadowski, Johann Gasteiger, Gerhard Klebe:
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. 34(4): 1000-1008 (1994) - 1993
- [j12]Wolfgang Hanebeck, Johann Gasteiger:
Rapid empirical calculation of the first (n or π) ionization potential of organic molecules. J. Comput. Chem. 14(2): 138-154 (1993) - [j11]Johann Gasteiger, Klaus-Peter Schulz, C. Kredler:
Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods. J. Chem. Inf. Comput. Sci. 33(3): 385-394 (1993) - [j10]Klaus-Peter Schulz, Johann Gasteiger:
Elucidation of chemical reactivity using an associative memory system. J. Chem. Inf. Comput. Sci. 33(3): 395-406 (1993) - 1992
- [j9]Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz:
Prediction of mass spectra from structural information. J. Chem. Inf. Comput. Sci. 32(4): 264-271 (1992) - [j8]Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, J. Royce Rose:
Similarity concepts for the planning of organic reactions and syntheses. J. Chem. Inf. Comput. Sci. 32(6): 700-712 (1992) - 1990
- [j7]Axel Parlow, Christian Weiske, Johann Gasteiger:
ChemInform - an integrated information system on chemical reactions. J. Chem. Inf. Comput. Sci. 30(4): 400-402 (1990) - [j6]Johann Gasteiger, Mario Marsili, M. G. Hutchings, Heinz Saller, Peter Loew, P. Roese, K. Rafeiner:
Models for the representation of knowledge about chemical reactions. J. Chem. Inf. Comput. Sci. 30(4): 467-476 (1990) - 1979
- [j5]Johann Gasteiger, Clemens Jochum:
An Algorithm for the Perception of Synthetically Important Rings. J. Chem. Inf. Comput. Sci. 19(1): 43-48 (1979) - [j4]Clemens Jochum, Johann Gasteiger:
On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry. J. Chem. Inf. Comput. Sci. 19(1): 49-50 (1979) - [j3]Johann Gasteiger:
A Representation of p Systems for Efficient Computer Manipulation. J. Chem. Inf. Comput. Sci. 19(2): 111-115 (1979) - 1978
- [j2]Johann Gasteiger:
An algorithm for estimating heats of reaction. Comput. Chem. 2(2): 85-88 (1978) - 1977
- [j1]Clemens Jochum, Johann Gasteiger:
Canonical Numbering and Constitutional Symmetry. J. Chem. Inf. Comput. Sci. 17(2): 113-117 (1977)
Conference and Workshop Papers
- 2008
- [c4]Gabi Kastenmüller, Johann Gasteiger, Hans-Werner Mewes:
An environmental perspective on large-scale genome clustering based on metabolic capabilities. ECCB 2008: 56-62 - 2000
- [c3]Johann Gasteiger, Dietrich Trümbach:
Biochemical Pathways As a Reaction Database. German Conference on Bioinformatics 2000: 121-122 - 1996
- [c2]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 - 1994
- [c1]J. Royce Rose, Johann Gasteiger:
Hierarchical Classification as an Aid to Database and Hit-List Browsing. CIKM 1994: 408-414
Coauthor Index
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