Johann Gasteiger

68 papers A 1C 1Journal 64Unranked 2

Year	Rank	Type	Title / Venue / Authors
2022	J	`jnl`	Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds. J. Cheminformatics 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
2018	J	`jnl`	Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. J. Comput. Aided Mol. Des. Johann Gasteiger, Yvonne C. Martin, Anthony Nicholls, Tudor I. Oprea, Terry R. Stouch
2015	J	`jnl`	New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. J. Chem. Inf. Model. 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
2014	J	`jnl`	ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability. J. Comput. Aided Mol. Des. Zhihong Liu, Minghao Zheng, Xin Yan, Qiong Gu, Johann Gasteiger, Johan Tijhuis, Peter Maas, Jiabo Li, Jun Xu
2012	J	`jnl`	25 years of CIC - achievements and future goals. J. Cheminformatics Johann Gasteiger
2012	J	`jnl`	Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system. J. Cheminformatics Johannes Schwöbel, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Jörg Marusczyk, Oliver Sacher, Christof H. Schwab, Aleksey Tarkhov, Lothar Terfloth, Mark T. D. Cronin
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 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
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 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
2010	J	`jnl`	Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods. J. Chem. Inf. Model. Xiaoying Hu, Aixia Yan, Tianwei Tan, Oliver Sacher, Johann Gasteiger
2009	J	`jnl`	Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates. J. Chem. Inf. Model. Lisa Michielan, Lothar Terfloth, Johann Gasteiger, Stefano Moro
2009	J	`jnl`	Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study. J. Chem. Inf. Model. Lisa Michielan, Stephanie Federico, Lothar Terfloth, Dimitar Hristozov, Barbara Cacciari, Karl Norbert Klotz, Giampiero Spalluto, Johann Gasteiger, Stefano Moro
2009	J	`jnl`	Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases. J. Chem. Inf. Model. Oliver Sacher, Martin Reitz, Johann Gasteiger
2009	J	`jnl`	Second-generation de novo design: a view from a medicinal chemist perspective. J. Comput. Aided Mol. Des. Andrea Zaliani, Krisztina Boda, Thomas Seidel, Achim Herwig, Christof H. Schwab, Johann Gasteiger, Holger Claussen, Christian Lemmen, Jörg Degen, Juri Pärn, Matthias Rarey
2008	C	`conf`	An environmental perspective on large-scale genome clustering based on metabolic capabilities. ECCB Gabi Kastenmüller, Johann Gasteiger, Hans-Werner Mewes
2008	J	`jnl`	Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database. J. Chem. Inf. Model. Joannis Apostolakis, Oliver Sacher, Robert Körner, Johann Gasteiger
2008	J	`jnl`	Modeling anti- J. Chem. Inf. Model. Mariana Boiani, Hugo Cerecetto, Mercedes González, Johann Gasteiger
2008	J	`jnl`	Multilabeled Classification Approach To Find a Plant Source for Terpenoids. J. Chem. Inf. Model. Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa
2007	J	`jnl`	De novo design and synthetic accessibility. J. Comput. Aided Mol. Des. Johann Gasteiger
2007	J	`jnl`	Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates. J. Chem. Inf. Model. Lothar Terfloth, Bruno Bienfait, Johann Gasteiger
2007	J	`jnl`	Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps. J. Chem. Inf. Model. Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger
2007	J	`jnl`	Modeling chemical reactions for drug design. J. Comput. Aided Mol. Des. Johann Gasteiger
2007	J	`jnl`	Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and J. Chem. Inf. Model. Dimitar Hristozov, Fernando B. Da Costa, Johann Gasteiger
2007	J	`jnl`	Structure and reaction based evaluation of synthetic accessibility. J. Comput. Aided Mol. Des. Krisztina Boda, Thomas Seidel, Johann Gasteiger
2007	J	`jnl`	Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios. J. Comput. Aided Mol. Des. Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger
2006	J	`jnl`	A novel workflow for the inverse QSPR problem using multiobjective optimization. J. Comput. Aided Mol. Des. Nathan Brown, Ben McKay, Johann Gasteiger
2006	J	`jnl`	Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors. J. Chem. Inf. Model. Steffen Renner, Christof H. Schwab, Johann Gasteiger, Gisbert Schneider
2006	J	`jnl`	Prediction of p J. Chem. Inf. Model. Jinhua Zhang, Thomas Kleinöder, Johann Gasteiger
2006	J	`jnl`	Query Generation to Search for Inhibitors of Enzymatic Reactions. J. Chem. Inf. Model. Martin Reitz, Alexander von Homeyer, Johann Gasteiger
2005	J	`jnl`	Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols. J. Chem. Inf. Model. Simon Spycher, Eric Pellegrini, Johann Gasteiger
2005	J	`jnl`	Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 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
2004	J	`jnl`	A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. J. Chem. Inf. Model. Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger
2004	J	`jnl`	Chirality Codes and Molecular Structure. J. Chem. Inf. Model. João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic
2004	J	`jnl`	Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. J. Comput. Aided Mol. Des. Aixia Yan, Johann Gasteiger, Michael Krug, Soheila Anzali
2004	J	`jnl`	Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits. J. Chem. Inf. Model. Andreas Teckentrup, Hans Briem, Johann Gasteiger
2004	J	`jnl`	The de novo design of median molecules within a property range of interest. J. Comput. Aided Mol. Des. Nathan Brown, Ben McKay, Johann Gasteiger
2003	J	`jnl`	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. Rosalia Pascual, Marta Mateu, Johann Gasteiger, José I. Borrell, Jordi Teixidó
2003	J	`jnl`	Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. J. Chem. Inf. Comput. Sci. Aixia Yan, Johann Gasteiger
2002	J	`jnl`	Chemical structure representation for information exchange. Online Inf. Rev. Thomas Engel, Johann Gasteiger
2001	J	`jnl`	New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions. J. Chem. Inf. Comput. Sci. João Aires-de-Sousa, Johann Gasteiger
2000	—	`conf`	Biochemical Pathways As a Reaction Database. German Conference on Bioinformatics Johann Gasteiger, Dietrich Trümbach
2000	J	`jnl`	Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. J. Chem. Inf. Comput. Sci. Kristina Voigt, Johann Gasteiger, Rainer Brüggemann
2000	J	`jnl`	Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. J. Chem. Inf. Comput. Sci. Robert Höllering, Johann Gasteiger, Larissa Steinhauer, Klaus-Peter Schulz, Achim Herwig
2000	J	`jnl`	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. Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, Kendall N. Houk
1998	J	`jnl`	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. Hiroko Satoh, Oliver Sacher, Tadashi Nakata, Lingran Chen, Johann Gasteiger, Kimito Funatsu
1998	J	`jnl`	Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method. J. Chem. Inf. Comput. Sci. Sandra Handschuh, Markus Wagener, Johann Gasteiger
1997	J	`jnl`	Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. J. Chem. Inf. Comput. Sci. Susanne Bauerschmidt, Johann Gasteiger
1996	—	`conf`	A Systemsatic Approach to Finding New Lead Structures Having Biological Activity. German Conference on Bioinformatics - Selected Papers 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
1996	J	`jnl`	Chemical Information in 3D Space. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Jens Sadowski, Jan H. Schuur, Paul Selzer, Larissa Steinhauer, Valentin Steinhauer
1996	J	`jnl`	Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists. J. Chem. Inf. Comput. Sci. Henri Bauknecht, Andreas Zell, Harald Bayer, Paul Levi, Markus Wagener, Jens Sadowski, Johann Gasteiger
1996	J	`jnl`	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. Jan H. Schuur, Paul Selzer, Johann Gasteiger
1996	J	`jnl`	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. Soheila Anzali, Gerhard Barnickel, Michael Krug, Jens Sadowski, Markus Wagener, Johann Gasteiger, Jaroslaw Polanski
1995	J	`jnl`	Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling. J. Chem. Inf. Comput. Sci. Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
1994	J	`jnl`	Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. Jens Sadowski, Johann Gasteiger, Gerhard Klebe
1994	J	`jnl`	HORACE: An automatic system for the hierarchical classification of chemical reactions. J. Chem. Inf. Comput. Sci. J. Royce Rose, Johann Gasteiger
1994	J	`jnl`	Hash Codes for the Indentification and Classification of Molecular Structure Elements. J. Comput. Chem. Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
1994	A	`conf`	Hierarchical Classification as an Aid to Database and Hit-List Browsing. CIKM J. Royce Rose, Johann Gasteiger
1993	J	`jnl`	Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Klaus-Peter Schulz, C. Kredler
1993	J	`jnl`	Elucidation of chemical reactivity using an associative memory system. J. Chem. Inf. Comput. Sci. Klaus-Peter Schulz, Johann Gasteiger
1993	J	`jnl`	Rapid empirical calculation of the first ( J. Comput. Chem. Wolfgang Hanebeck, Johann Gasteiger
1992	J	`jnl`	Prediction of mass spectra from structural information. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Wolfgang Hanebeck, Klaus-Peter Schulz
1992	J	`jnl`	Similarity concepts for the planning of organic reactions and syntheses. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, J. Royce Rose
1990	J	`jnl`	ChemInform - an integrated information system on chemical reactions. J. Chem. Inf. Comput. Sci. Axel Parlow, Christian Weiske, Johann Gasteiger
1990	J	`jnl`	Models for the representation of knowledge about chemical reactions. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Mario Marsili, M. G. Hutchings, Heinz Saller, Peter Loew, P. Roese, K. Rafeiner
1979	J	`jnl`	A Representation of p Systems for Efficient Computer Manipulation. J. Chem. Inf. Comput. Sci. Johann Gasteiger
1979	J	`jnl`	An Algorithm for the Perception of Synthetically Important Rings. J. Chem. Inf. Comput. Sci. Johann Gasteiger, Clemens Jochum
1979	J	`jnl`	On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry. J. Chem. Inf. Comput. Sci. Clemens Jochum, Johann Gasteiger
1978	J	`jnl`	An algorithm for estimating heats of reaction. Comput. Chem. Johann Gasteiger
1977	J	`jnl`	Canonical Numbering and Constitutional Symmetry. J. Chem. Inf. Comput. Sci. Clemens Jochum, Johann Gasteiger