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

25 years of CIC - achievements and future goals.
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

Second-generation de novo design: a view from a medicinal chemist perspective.
J. Comput. Aided Mol. Des., 2009

2008
Multilabeled Classification Approach To Find a Plant Source for Terpenoids.
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

Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps.
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

De novo design and synthetic accessibility.
J. Comput. Aided Mol. Des., 2007

Modeling chemical reactions for drug design.
J. Comput. Aided Mol. Des., 2007

Structure and reaction based evaluation of synthetic accessibility.
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

Query Generation to Search for Inhibitors of Enzymatic Reactions.
J. Chem. Inf. Model., 2006

A novel workflow for the inverse QSPR problem using multiobjective optimization.
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

Virtual Computational Chemistry Laboratory - Design and Description.
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

Chirality Codes and Molecular Structure.
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

The de novo design of median molecules within a property range of interest.
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
Chemical structure representation for information exchange.
Online Inf. Rev., 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
Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases.
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

Chemical Information in 3D Space.
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

A Systemsatic Approach to Finding New Lead Structures Having Biological Activity.
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
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures.
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

Hierarchical Classification as an Aid to Database and Hit-List Browsing.
Proceedings of the Third International Conference on Information and Knowledge Management (CIKM'94), Gaithersburg, Maryland, USA, November 29, 1994

1993
Elucidation of chemical reactivity using an associative memory system.
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
Similarity concepts for the planning of organic reactions and syntheses.
J. Chem. Inf. Comput. Sci., 1992

Prediction of mass spectra from structural information.
J. Chem. Inf. Comput. Sci., 1992

1990
ChemInform - an integrated information system on chemical reactions.
J. Chem. Inf. Comput. Sci., 1990

Models for the representation of knowledge about chemical reactions.
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

An Algorithm for the Perception of Synthetically Important Rings.
J. Chem. Inf. Comput. Sci., 1979

A Representation of p Systems for Efficient Computer Manipulation.
J. Chem. Inf. Comput. Sci., 1979

1978
An algorithm for estimating heats of reaction.
Comput. Chem., 1978

1977
Canonical Numbering and Constitutional Symmetry.
J. Chem. Inf. Comput. Sci., 1977


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