Johann Gasteiger

Publication Activity (10 Years)

Years Active: 1977-2022
Publications (10 Years): 3

Top Topics

Bayesian Learning

Top Venues

J. Comput. Aided Mol. Des.

J. Cheminformatics

J. Chem. Inf. Model.

Publications

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) (2022)
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) (2018)
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) (2015)
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) (2014)
Johann Gasteiger
25 years of CIC - achievements and future goals. J. Cheminformatics 4 (S-1) (2012)
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) (2012)
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 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) (2011)
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. J. Comput. Aided Mol. Des. 25 (6) (2011)
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) (2010)
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) (2009)
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) (2009)
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) (2009)
Oliver Sacher, Martin Reitz, Johann Gasteiger
Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases. J. Chem. Inf. Model. 49 (6) (2009)
Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa
Multilabeled Classification Approach To Find a Plant Source for Terpenoids. J. Chem. Inf. Model. 48 (1) (2008)
Mariana Boiani, Hugo Cerecetto, Mercedes González, Johann Gasteiger
-Oxide Containing Heterocycles. J. Chem. Inf. Model. 48 (1) (2008)
Gabi Kastenmüller, Johann Gasteiger, Hans-Werner Mewes
An environmental perspective on large-scale genome clustering based on metabolic capabilities. ECCB (2008)
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) (2008)
Johann Gasteiger
Modeling chemical reactions for drug design. J. Comput. Aided Mol. Des. 21 (1-3) (2007)
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) (2007)
Krisztina Boda, Thomas Seidel, Johann Gasteiger
Structure and reaction based evaluation of synthetic accessibility. J. Comput. Aided Mol. Des. 21 (6) (2007)
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) (2007)
Johann Gasteiger
De novo design and synthetic accessibility. J. Comput. Aided Mol. Des. 21 (6) (2007)
Dimitar Hristozov, Fernando B. Da Costa, Johann Gasteiger
-Nearest Neighbors. J. Chem. Inf. Model. 47 (1) (2007)
Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger
Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps. J. Chem. Inf. Model. 47 (6) (2007)
Martin Reitz, Alexander von Homeyer, Johann Gasteiger
Query Generation to Search for Inhibitors of Enzymatic Reactions. J. Chem. Inf. Model. 46 (6) (2006)
Jinhua Zhang, Thomas Kleinöder, Johann Gasteiger
Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors. J. Chem. Inf. Model. 46 (6) (2006)
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) (2006)
Nathan Brown, Ben McKay, Johann Gasteiger
A novel workflow for the inverse QSPR problem using multiobjective optimization. J. Comput. Aided Mol. Des. 20 (5) (2006)
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) (2005)
Frank Oellien, Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
- Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets. J. Chem. Inf. Model. 45 (5) (2005)
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) (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. J. Comput. Aided Mol. Des. 18 (2) (2004)
João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic
Chirality Codes and Molecular Structure. J. Chem. Inf. Model. 44 (3) (2004)
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) (2004)
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) (2004)
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) (2004)
Aixia Yan, Johann Gasteiger
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. J. Chem. Inf. Comput. Sci. 43 (2) (2003)
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) (2003)
Thomas Engel, Johann Gasteiger
Chemical structure representation for information exchange. Online Inf. Rev. 26 (3) (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. J. Chem. Inf. Comput. Sci. 41 (2) (2001)
Johann Gasteiger, Dietrich Trümbach
Biochemical Pathways As a Reaction Database. German Conference on Bioinformatics (2000)
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) (2000)
Kristina Voigt, Johann Gasteiger, Rainer Brüggemann
Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. J. Chem. Inf. Comput. Sci. 40 (1) (2000)
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. J. Comput. Aided Mol. Des. 14 (7) (2000)
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) (1998)
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) (1998)
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) (1997)
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) (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. J. Chem. Inf. Comput. Sci. 36 (6) (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)
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) (1996)
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) (1996)
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) (1995)
J. Royce Rose, Johann Gasteiger
Hierarchical Classification as an Aid to Database and Hit-List Browsing. CIKM (1994)
J. Royce Rose, Johann Gasteiger
HORACE: An automatic system for the hierarchical classification of chemical reactions. J. Chem. Inf. Comput. Sci. 34 (1) (1994)
Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
Hash Codes for the Indentification and Classification of Molecular Structure Elements. J. Comput. Chem. 15 (8) (1994)
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) (1994)
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) (1993)
Wolfgang Hanebeck, Johann Gasteiger
or π) ionization potential of organic molecules. J. Comput. Chem. 14 (2) (1993)
Klaus-Peter Schulz, Johann Gasteiger
Elucidation of chemical reactivity using an associative memory system. J. Chem. Inf. Comput. Sci. 33 (3) (1993)
Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz
Prediction of mass spectra from structural information. J. Chem. Inf. Comput. Sci. 32 (4) (1992)
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) (1992)
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) (1990)
Axel Parlow, Christian Weiske, Johann Gasteiger
ChemInform - an integrated information system on chemical reactions. J. Chem. Inf. Comput. Sci. 30 (4) (1990)
Clemens Jochum, Johann Gasteiger
On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry. J. Chem. Inf. Comput. Sci. 19 (1) (1979)
Johann Gasteiger, Clemens Jochum
An Algorithm for the Perception of Synthetically Important Rings. J. Chem. Inf. Comput. Sci. 19 (1) (1979)
Johann Gasteiger
A Representation of p Systems for Efficient Computer Manipulation. J. Chem. Inf. Comput. Sci. 19 (2) (1979)
Johann Gasteiger
An algorithm for estimating heats of reaction. Comput. Chem. 2 (2) (1978)
Clemens Jochum, Johann Gasteiger
Canonical Numbering and Constitutional Symmetry. J. Chem. Inf. Comput. Sci. 17 (2) (1977)