List of works - Johann Gasteiger

25 years of CIC – achievements and future goals.

scientific article

A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.

scientific article published in May 2004

A new model for calculating atomic charges in molecules

scientific article

A quantitative structure--activity relationship model for the intrinsic activity of uncouplers of oxidative phosphorylation

scientific article published in December 2005

An environmental perspective on large-scale genome clustering based on metabolic capabilities

scientific article published in August 2008

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

scientific article

Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

article

Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction

Automatic determination of reaction mappings and reaction center information. 2. Validation on a biochemical reaction database.

scientific article published on 6 June 2008

Automatic generation of 3D-atomic coordinates for organic molecules

scientific article (publication date: 1990)

COMDECOM: predicting the lifetime of screening compounds in DMSO solution

scientific article

Chemoinformatics: Achievements and Challenges, a Personal View

scientific article

Chemoinformatics: a new field with a long tradition

scientific article

Chirality Codes and Molecular Structure

Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM).

scientific article published on 6 January 2016

Combining chemoinformatics with bioinformatics: in silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "reverse pathway engineering"

scientific article (publication date: 2014)

Comparative molecular surface analysis (CoMSA) for virtual combinatorial library screening of styrylquinoline HIV-1 blocking agents

scientific article

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

scientific article (publication date: July 1994)

Comparison of multilabel and single-label classification applied to the prediction of the isoform specificity of cytochrome p450 substrates

scientific article published in November 2009

Design and analysis of a combinatorial library of HEPT analogues: comparison of selection methodologies and inspection of the actually covered chemical space

scientific article

Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks

scientific article published on April 2006

Explorations into Chemical Reactions and Biochemical Pathways

scientific article published on 11 May 2016

Explorations into modeling human oral bioavailability

scientific article published on 28 May 2008

Exploring potency and selectivity receptor antagonist profiles using a multilabel classification approach: the human adenosine receptors as a key study

scientific article published in December 2009

IGERS: inferring Gibbs energy changes of biochemical reactions from reaction similarities

scientific article

Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors

scientific article published in November 2006

InfVis--platform-independent visual data mining of multidimensional chemical data sets

scientific article

Investigations of enzyme-catalyzed reactions based on physicochemical descriptors applied to hydrolases.

scientific article published in June 2009

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

scientific article (publication date: 1980)

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016.

scientific article published on 3 February 2018

Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates.

scientific article published on 3 July 2007

Ligand-based virtual screening by novelty detection with self-organizing maps

scientific article

Mining high-throughput screening data of combinatorial libraries: development of a filter to distinguish hits from nonhits

scientific article

Modeling anti-Trypanosoma cruzi activity of N-oxide containing heterocycles

scientific article published on 29 December 2007

Modeling chemical reactions for drug design

scientific article

Molecular descriptor data explain market prices of a large commercial chemical compound library

scientific article

Multidimensional explorations into chemical reactivity: the reactivity space

Multilabeled classification approach to find a plant source for terpenoids.

scientific article published on 11 December 2007

Neural networks as valuable tools to differentiate between sesquiterpene lactones' inhibitory activity on serotonin release and on NF-kappaB.

scientific article

Neural networks: A new method for solving chemical problems or just a passing phase?

scientific article (publication date: July 1991)

New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling

scientific article published on 19 February 2015

Of molecules and humans

scientific article published on November 2006

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

scientific article (publication date: June 2011)

Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species

scientific article (publication date: July 1997)

Physicochemical Effects in the Representation of Molecular Structures for Drug Designing ⬇️

scientific article published on December 1, 2003

Prediction of 1H NMR Chemical Shifts Using Neural Networks

scientific article (publication date: 2002)

Prediction of aqueous solubility of organic compounds based on a 3D structure representation

scientific article published on March 2003

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions

scientific article

Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors.

scientific article published in November 2006

QSAR modeling: where have you been? Where are you going to?

scientific article (publication date: 26 June 2014)

Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system.

scientific article

Query generation to search for inhibitors of enzymatic reactions.

scientific article published in November 2006

Second-generation de novo design: a view from a medicinal chemist perspective

scientific article published on 27 June 2009

Self-organizing maps for identification of new inhibitors of P-glycoprotein

scientific article

Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

scientific article published on June 2014

Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics.

scientific article published in February 2005

Sesquiterpene lactones-based classification of the family asteraceae using neural networks and k-nearest neighbors

scientific article published on January 2007

Shaping the future of safer innovative drugs in Europe.

scientific article published on 8 September 2011

Similarity perception of reactions catalyzed by oxidoreductases and hydrolases using different classification methods.

scientific article published in June 2010

Solved and Unsolved Problems of Chemoinformatics

scientific article (publication date: June 2014)

Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.

scientific article published in December 1996

The de novo design of median molecules within a property range of interest

scientific article published in December 2004

Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes

scientific article published on 10 March 2009

Use of structure descriptors to discriminate between modes of toxic action of phenols

scientific article

Use of the Kohonen neural network for rapid screening of ex vivo anti-HIV activity of styrylquinolines

scientific article published on October 2002

Virtual Computational Chemistry Laboratory – Design and Description

scientific article (publication date: June 2005)

Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios.

scientific article published in October 2007

List of works by Johann Gasteiger

25 years of CIC – achievements and future goals.

A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.

A new model for calculating atomic charges in molecules

A quantitative structure--activity relationship model for the intrinsic activity of uncouplers of oxidative phosphorylation

An environmental perspective on large-scale genome clustering based on metabolic capabilities

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

Automated derivation of reaction rules for the EROS 6.0 system for reaction prediction

Automatic determination of reaction mappings and reaction center information. 2. Validation on a biochemical reaction database.

Automatic generation of 3D-atomic coordinates for organic molecules

COMDECOM: predicting the lifetime of screening compounds in DMSO solution

Chemoinformatics: Achievements and Challenges, a Personal View

Chemoinformatics: a new field with a long tradition

Chirality Codes and Molecular Structure

Chirality Codes and Molecular Structure

Classification of Mixtures of Chinese Herbal Medicines Based on a Self-organizing Map (SOM).

Combining chemoinformatics with bioinformatics: in silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "reverse pathway engineering"

Comparative molecular surface analysis (CoMSA) for virtual combinatorial library screening of styrylquinoline HIV-1 blocking agents

Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures

Comparison of multilabel and single-label classification applied to the prediction of the isoform specificity of cytochrome p450 substrates

Design and analysis of a combinatorial library of HEPT analogues: comparison of selection methodologies and inspection of the actually covered chemical space

Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks

Explorations into Chemical Reactions and Biochemical Pathways

Explorations into modeling human oral bioavailability

Exploring potency and selectivity receptor antagonist profiles using a multilabel classification approach: the human adenosine receptors as a key study

IGERS: inferring Gibbs energy changes of biochemical reactions from reaction similarities

Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors

InfVis--platform-independent visual data mining of multidimensional chemical data sets

Investigations of enzyme-catalyzed reactions based on physicochemical descriptors applied to hydrolases.

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016.

Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates.

Ligand-based virtual screening by novelty detection with self-organizing maps

Mining high-throughput screening data of combinatorial libraries: development of a filter to distinguish hits from nonhits

Modeling anti-Trypanosoma cruzi activity of N-oxide containing heterocycles

Modeling chemical reactions for drug design

Molecular descriptor data explain market prices of a large commercial chemical compound library

Multidimensional explorations into chemical reactivity: the reactivity space

Multilabeled classification approach to find a plant source for terpenoids.

Neural networks as valuable tools to differentiate between sesquiterpene lactones' inhibitory activity on serotonin release and on NF-kappaB.

Neural networks: A new method for solving chemical problems or just a passing phase?

New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling

Of molecules and humans

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species

Physicochemical Effects in the Representation of Molecular Structures for Drug Designing ⬇️

Prediction of 1H NMR Chemical Shifts Using Neural Networks

Prediction of aqueous solubility of organic compounds based on a 3D structure representation

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions

Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors.

QSAR modeling: where have you been? Where are you going to?

Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system.

Query generation to search for inhibitors of enzymatic reactions.

Second-generation de novo design: a view from a medicinal chemist perspective

Self-organizing maps for identification of new inhibitors of P-glycoprotein

Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics.

Sesquiterpene lactones-based classification of the family asteraceae using neural networks and k-nearest neighbors

Shaping the future of safer innovative drugs in Europe.

Similarity perception of reactions catalyzed by oxidoreductases and hydrolases using different classification methods.

Solved and Unsolved Problems of Chemoinformatics

Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.

The de novo design of median molecules within a property range of interest

Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes

Use of structure descriptors to discriminate between modes of toxic action of phenols

Use of the Kohonen neural network for rapid screening of ex vivo anti-HIV activity of styrylquinolines

Virtual Computational Chemistry Laboratory – Design and Description

Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios.