Johann Gasteiger
According to our database1,
Johann Gasteiger
authored at least 69 papers
between 1977 and 2022.
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Bibliography
2022
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
J. Cheminformatics, 2022
2018
Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016.
J. Comput. Aided Mol. Des., 2018
2015
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling.
J. Chem. Inf. Model., 2015
2014
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability.
J. Comput. Aided Mol. Des., 2014
2012
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system.
J. Cheminformatics, 2012
2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011
2010
Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods.
J. Chem. Inf. Model., 2010
2009
Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases.
J. Chem. Inf. Model., 2009
Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates.
J. Chem. Inf. Model., 2009
Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study.
J. Chem. Inf. Model., 2009
J. Comput. Aided Mol. Des., 2009
2008
J. Chem. Inf. Model., 2008
Modeling anti-<i>Trypanosoma cruzi</i> Activity of <i>N</i>-Oxide Containing Heterocycles.
J. Chem. Inf. Model., 2008
Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database.
J. Chem. Inf. Model., 2008
An environmental perspective on large-scale genome clustering based on metabolic capabilities.
Proceedings of the ECCB'08 Proceedings, 2008
2007
Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates.
J. Chem. Inf. Model., 2007
J. Chem. Inf. Model., 2007
Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and <i>k</i>-Nearest Neighbors.
J. Chem. Inf. Model., 2007
Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios.
J. Comput. Aided Mol. Des., 2007
J. Comput. Aided Mol. Des., 2007
2006
Prediction of p<i>K</i><sub>a</sub> Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors.
J. Chem. Inf. Model., 2006
Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors.
J. Chem. Inf. Model., 2006
J. Chem. Inf. Model., 2006
J. Comput. Aided Mol. Des., 2006
2005
Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols.
J. Chem. Inf. Model., 2005
<i>InfVis</i> - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets.
J. Chem. Inf. Model., 2005
J. Comput. Aided Mol. Des., 2005
2004
Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits.
J. Chem. Inf. Model., 2004
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules.
J. Chem. Inf. Model., 2004
Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods.
J. Comput. Aided Mol. Des., 2004
J. Comput. Aided Mol. Des., 2004
2003
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation.
J. Chem. Inf. Comput. Sci., 2003
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., 2003
2002
2001
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions.
J. Chem. Inf. Comput. Sci., 2001
2000
J. Chem. Inf. Comput. Sci., 2000
Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis.
J. Chem. Inf. Comput. Sci., 2000
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., 2000
Biochemical Pathways As a Reaction Database.
Proceedings of the German Conference on Bioinformatics (GCB 2000), 2000
1998
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., 1998
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method.
J. Chem. Inf. Comput. Sci., 1998
1997
Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species.
J. Chem. Inf. Comput. Sci., 1997
1996
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., 1996
Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists.
J. Chem. Inf. Comput. Sci., 1996
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., 1996
Proceedings of the Bioinformatics, German Conference on Bioinformatics, Leipzig, 1996
1995
Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling.
J. Chem. Inf. Comput. Sci., 1995
1994
J. Chem. Inf. Comput. Sci., 1994
HORACE: An automatic system for the hierarchical classification of chemical reactions.
J. Chem. Inf. Comput. Sci., 1994
Hash Codes for the Indentification and Classification of Molecular Structure Elements.
J. Comput. Chem., 1994
Proceedings of the Third International Conference on Information and Knowledge Management (CIKM'94), Gaithersburg, Maryland, USA, November 29, 1994
1993
J. Chem. Inf. Comput. Sci., 1993
Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods.
J. Chem. Inf. Comput. Sci., 1993
Rapid empirical calculation of the first (<i>n</i> or π) ionization potential of organic molecules.
J. Comput. Chem., 1993
1992
J. Chem. Inf. Comput. Sci., 1992
J. Chem. Inf. Comput. Sci., 1992
1990
J. Chem. Inf. Comput. Sci., 1990
J. Chem. Inf. Comput. Sci., 1990
1979
On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry.
J. Chem. Inf. Comput. Sci., 1979
J. Chem. Inf. Comput. Sci., 1979
J. Chem. Inf. Comput. Sci., 1979
1978
1977