Johann Gasteiger

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

Tudor I. Oprea, Dimitar Hristozov, Johann Gasteiger, 2007, J. Chem. Inf. Model..

De novo design and synthetic accessibility

Johann Gasteiger, J. Gasteiger, 2007, J. Comput. Aided Mol. Des..

Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs

Johann Gasteiger, Wolf-D. Ihlenfeldt, J. Gasteiger, 1996 .

An Algorithm for the Perception of Synthetically Important Rings

Johann Gasteiger, Clemens Jochum, J. Gasteiger, 1979, J. Chem. Inf. Comput. Sci..

25 years of CIC – achievements and future goals

Johann Gasteiger, 2012, Journal of Cheminformatics.

The Scope of Chemoinformatics

Johann Gasteiger, J. Gasteiger, 2008 .

The Computer-Chemie-Centrum of the University of Erlangen-Nuremberg

Johann Gasteiger, Timothy Clark, 2004 .

Hash codes for the identification and classification of molecular structure elements

Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, J. Gasteiger, 1994, J. Comput. Chem..

Chemical structure representation for information exchange

Johann Gasteiger, Thomas Engel, 2002, Online Inf. Rev..

Software development in chemistry 4 : proceedings of the 4th Workshop "Computers in Chemistry," Hochfilzen, Tyrol, November 22-24, 1989

Johann Gasteiger, GDCh-Fachgruppe Chemie-Information. Arbeitsgruppe Cic Computer in Chemie, 1990 .

Characterisation of the Chemical Space of the COSMOS Cosmetics Inventory and the COSMOS Non-Cancer TTC Dataset

Johann Gasteiger, Manuela Pavan, Mtd Cronin, 2013 .

Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space

Johann Gasteiger, Rosalia Pascual, José I. Borrell, 2003, J. Chem. Inf. Comput. Sci..

Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis

Johann Gasteiger, Klaus-Peter Schulz, Robert Höllering, 2000, J. Chem. Inf. Comput. Sci..

Acquisition and Representation of Knowledge for Expert Systems in Organic Chemistry

Johann Gasteiger, Michael G. Hutchings, P. Loew, 1986 .

Elucidation of chemical reactivity using an associative memory system

Johann Gasteiger, Klaus-Peter Schulz, Klaus-Peter Schulz, 1993, J. Chem. Inf. Comput. Sci..

Multilabeled Classification Approach To Find a Plant Source for Terpenoids

Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa, 2008, J. Chem. Inf. Model..

Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, J. Royce Rose, 1992, J. Chem. Inf. Comput. Sci..

9 – ELECTRONIC SCREENING: LEAD FINDING FROM DATABASE MINING

Johann Gasteiger, Lothar Terfloth, J. Gasteiger, 2003 .

Learning from reaction databases

Johann Gasteiger, John R. Rose, Peter W. Rose, 2008 .

Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates

Johann Gasteiger, Stefano Moro, Lothar Terfloth, 2009, J. Chem. Inf. Model..

Neural networks with counter-propagation learning strategy used for modelling

Johann Gasteiger, Jure Zupan, Marjana Novič, 1995 .

Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors

Johann Gasteiger, Jinhua Zhang, Thomas Kleinöder, 2006, J. Chem. Inf. Model..

Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods

Johann Gasteiger, Michael Krug, Soheila Anzali, 2004, J. Comput. Aided Mol. Des..

Kohonen Neural Network: A Novel Approach to Search for Bioisosteric Groups

Johann Gasteiger, Michael Krug, Soheila Anzali, 2007 .

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

Johann Gasteiger, Andrew P. Worth, Tomasz Magdziarz, 2015, J. Chem. Inf. Model..

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

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Cheminformatics.

Computer Programs for the Deductive Solution of Chemical Problems on the Basis of a Mathematical Model of Chemistry

Johann Gasteiger, Josef Brandt, Clemens Jochum, 1977 .

Neural networks in chemistry and drug design

Johann Gasteiger, Jure Zupan, J. Zupan, 1999 .

New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2001, J. Chem. Inf. Comput. Sci..

InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets

Johann Gasteiger, Frank Oellien, Wolf-Dietrich Ihlenfeldt, 2005, J. Chem. Inf. Model..

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

Johann Gasteiger, Gabi Kastenmüller, Hans-Werner Mewes, 2008, ECCB.

A Representation of p Systems for Efficient Computer Manipulation

Johann Gasteiger, 1979, J. Chem. Inf. Comput. Sci..

Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods

Johann Gasteiger, Klaus-Peter Schulz, C. Kredler, 1993, J. Chem. Inf. Comput. Sci..

Mining High-Throughput Screening Data of Combinatorial Libraries: Development of a Filter to Distinguish Hits from Nonhits

Johann Gasteiger, Hans Briem, Andreas Teckentrup, 2004, J. Chem. Inf. Model..

Neural Networks for Chemists: An Introduction

Johann Gasteiger, Jure Zupan, J. Zupan, 1993 .

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

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Comput. Aided Mol. Des..

CHEMINFORM - AN INTEGRATED PRODUCTION PROCESS FOR THE BUILDING OF A REACTION DATABASE AND THE PUBLISHING OF A PRINTED ABSTRACTS SERVICE

Johann Gasteiger, J. Bohlen, A. Parlow, 1991 .

Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities

Johann Gasteiger, Sandra Handschuh, Bernd Goldfuss, 2000, J. Comput. Aided Mol. Des..

ChemInform - an integrated information system on chemical reactions

Johann Gasteiger, Axel Parlow, Christian Weiske, 1990, J. Chem. Inf. Comput. Sci..

The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity

Johann Gasteiger, Paul Selzer, Jan H. Schuur, 1996, J. Chem. Inf. Comput. Sci..

Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and k-Nearest Neighbors

Dimitar Hristozov, Johann Gasteiger, Fernando B. Da Costa, 2007, J. Chem. Inf. Model..

Hierarchical classification as an aid to database and hit-list browsing

Johann Gasteiger, J. Royce Rose, J. Gasteiger, 1994, CIKM '94.

ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability

Johann Gasteiger, Xin Yan, Minghao Zheng, 2014, Journal of Computer-Aided Molecular Design.

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

Johann Gasteiger, Jens Sadowski, Markus Wagener, 1996, J. Comput. Aided Mol. Des..

Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical Descriptors Applied to Hydrolases

Johann Gasteiger, Oliver Sacher, Martin Reitz, 2009, J. Chem. Inf. Model..

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

Gerhard Klebe, Johann Gasteiger, Jens Sadowski, 1994, J. Chem. Inf. Comput. Sci..

Chemie auf dem internet

Johann Gasteiger, Wolf-D. Ihlenfeldt, J. Gasteiger, 1995 .

Automatic Determination of Reaction Mappings and Reaction Center Information. 2. Validation on a Biochemical Reaction Database

Johann Gasteiger, Oliver Sacher, Joannis Apostolakis, 2008, J. Chem. Inf. Model..

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

Johann Gasteiger, Nathan Brown, Ben McKay, 2004, J. Comput. Aided Mol. Des..

Models for the representation of knowledge about chemical reactions

Johann Gasteiger, Mario Marsili, Peter Loew, 1990, J. Chem. Inf. Comput. Sci..

Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols

Johann Gasteiger, Eric Pellegrini, Simon Spycher, 2005, J. Chem. Inf. Model..

Modeling chemical reactions for drug design

Johann Gasteiger, J. Gasteiger, 2007, J. Comput. Aided Mol. Des..

Johann Gasteiger, Jens Sadowski, Markus Wagener, 1996 .

Implementation of Synthesis Strategies in PROLOG

Johann Gasteiger, Markus Wagener, 1990 .

Chemoinformatics: Achievements and Challenges, a Personal View

Johann Gasteiger, J. Gasteiger, 2016, Molecules.

Neural networks and genetic algorithms in drug design Lothar Terfloth and Johann G asteiger

Johann Gasteiger, Lothar Terfloth, J. Gasteiger, 2001 .

The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity

Johann Gasteiger, Markus Wagener, Markus Wagener, 1994 .

Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study

Dimitar Hristozov, Johann Gasteiger, Stefano Moro, 2009, J. Chem. Inf. Model..

On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry

Johann Gasteiger, Clemens Jochum, J. Gasteiger, 1979, J. Chem. Inf. Comput. Sci..

Structure and reaction based evaluation of synthetic accessibility

Johann Gasteiger, Thomas Seidel, Krisztina Boda, 2007, J. Comput. Aided Mol. Des..

Solved and Unsolved Problems of Chemoinformatics

Johann Gasteiger, J. Gasteiger, 2014, Molecular informatics.

3D Structure Generation and Conformational Searching

Johann Gasteiger, Jens Sadowski, Christof H. Schwab, 2003 .

Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling

Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, J. Gasteiger, 1995, Journal of chemical information and computer sciences.

Methods for Data Analysis

Johann Gasteiger, J. Gasteiger, 2003 .

Synthesis planning in the 90’s: The WODCA system

Johann Gasteiger, Wolf-D. Ihlenfeldt, Ralf Fick, 2008 .

Software-Entwicklung in der Chemie 1

Johann Gasteiger, 1987 .

Computer Representation of Chemical Compounds

Johann Gasteiger, Jaroslaw Polanski, J. Gasteiger, 2015 .

Evaluation of Molecular Surface Properties Using a Kohonen Neural Network

Johann Gasteiger, Jens Sadowski, Soheila Anzali, 1996 .

The Search for the Spatial and Electronic Requirements of a Drug

Johann Gasteiger, Sandra Handschuh, 2000 .

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

Johann Gasteiger, Aiping Lu, Aixia Yan, 2016, Molecular informatics.

Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases

Johann Gasteiger, Rainer Brüggemann, Kristina Voigt, 2000, J. Chem. Inf. Comput. Sci..

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

Johann Gasteiger, Susanne Bauerschmidt, J. Gasteiger, 1997, J. Chem. Inf. Comput. Sci..

Query Generation to Search for Inhibitors of Enzymatic Reactions

Johann Gasteiger, Martin Reitz, Alexander von Homeyer, 2006, J. Chem. Inf. Model..

Databases/Data Sources

Johann Gasteiger, 2003 .

Fingal: A Novel Approach to Geometric Fingerprinting and a Comparative Study of Its Application to 3D‐QSAR Modelling

Johann Gasteiger, Nathan Brown, Ben McKay, 2005 .

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

Johann Gasteiger, Mark T. D. Cronin, Lothar Terfloth, 2012, Journal of Cheminformatics.

Chirality Codes and Molecular Structure

Johann Gasteiger, Ivan Gutman, João Aires-de-Sousa, 2004, J. Chem. Inf. Model..

Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates

Johann Gasteiger, Lothar Terfloth, Bruno Bienfait, 2007, J. Chem. Inf. Model..

Software-Entwicklung in der Chemie 2

Johann Gasteiger, 1988 .

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Andreas Zell, Johann Gasteiger, Jens Sadowski, 1996, J. Chem. Inf. Comput. Sci..

Handbook of chemoinformatics : from data to knowledge in 4 volumes

Johann Gasteiger, 2003 .

Chemoinformatics - An Important Scientific Discipline

Johann Gasteiger, Kimito Funatsu, 2006 .

ENZYMECH: Computer Simulations of Enzyme Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for the Superimposition of Three-Dimensional Chemical Structures

Johann Gasteiger, Alexander von Homeyer, J. Gasteiger, 2005 .

HORACE: An automatic system for the hierarchical classification of chemical reactions

Johann Gasteiger, J. Royce Rose, J. Gasteiger, 1994, Journal of chemical information and computer sciences.

Physicochemical effects in the representation of molecular structures for drug designing.

Johann Gasteiger, 2003, Mini reviews in medicinal chemistry.

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

Holger Claussen, Johann Gasteiger, Matthias Rarey, 2009, J. Comput. Aided Mol. Des..

A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules

Johann Gasteiger, Nathan Brown, François Gilardoni, 2004, J. Chem. Inf. Model..

Johann Gasteiger, Xiaoying Hu, Aixia Yan, 2010, J. Chem. Inf. Model..

Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1

Johann Gasteiger, William Lingran Chen, Kimito Funatsu, 1998, J. Chem. Inf. Comput. Sci..

Ähnlichkeitsanalyse biologisch aktiver Moleküle mit durch Autokorrelationsvektoren trainierten selbstorganisierenden Karten

Andreas Zell, Johann Gasteiger, Jens Sadowski, 2007 .

A Systemsatic Approach to Finding New Lead Structures Having Biological Activity

Andreas Zell, Gerhard Klebe, Johann Gasteiger, 1996, German Conference on Bioinformatics - Selected Papers.

An algorithm for estimating heats of reaction

Johann Gasteiger, J. Gasteiger, 1978, Comput. Chem..

Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation

Johann Gasteiger, Aixia Yan, J. Gasteiger, 2003, J. Chem. Inf. Comput. Sci..

Canonical Numbering and Constitutional Symmetry

Johann Gasteiger, Clemens Jochum, J. Gasteiger, 1977, J. Chem. Inf. Comput. Sci..

The WODCA System

Johann Gasteiger, W. D. Ihlenfeldt, J. Gasteiger, 1990 .

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

Tudor I. Oprea, Johann Gasteiger, Terry R. Stouch, 2018, Journal of Computer-Aided Molecular Design.

Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles

Johann Gasteiger, Mariana Boiani, Hugo Cerecetto, 2008, J. Chem. Inf. Model..

Computer-Assisted Applications and Information Needs for the Practicing Chemist

Johann Gasteiger, J. Gasteiger, 2001 .

Virtual Computational Chemistry Laboratory – Design and Description

Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, 2005, J. Comput. Aided Mol. Des..

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

Tudor I. Oprea, Dimitar Hristozov, Johann Gasteiger, 2007, J. Comput. Aided Mol. Des..

Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method

Johann Gasteiger, Markus Wagener, Sandra Handschuh, 1998, J. Chem. Inf. Comput. Sci..

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

Johann Gasteiger, Jaroslaw Polanski, Agata Kurczyk, 2016, Scientific reports.

Prediction of mass spectra from structural information

Johann Gasteiger, Klaus-Peter Schulz, Wolfgang Hanebeck, 1992, J. Chem. Inf. Comput. Sci..

A novel workflow for the inverse QSPR problem using multiobjective optimization

Johann Gasteiger, Nathan Brown, Ben McKay, 2006, J. Comput. Aided Mol. Des..

Drug Discovery: An Overview

Johann Gasteiger, Lothar Terfloth, Simon Spycher, 2018 .

Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors

Johann Gasteiger, Gisbert Schneider, Steffen Renner, 2006, J. Chem. Inf. Model..

Chemical Information in 3D Space

Johann Gasteiger, Jens Sadowski, Paul Selzer, 1996, J. Chem. Inf. Comput. Sci..

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

Johann Gasteiger, Lothar Terfloth, J. Gasteiger, 2005, Phytochemistry.

Neural nets for mass and vibrational spectra

Johann Gasteiger, Xinzhi Li, Jure Zupan, 1993 .

A Collection of Computer Methods for Synthesis Design and Reaction Prediction

Johann Gasteiger, P. Roese, J. Gasteiger, 2010 .

Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method

Johann Gasteiger, Svante Wold, William J. Dunn, 1984 .

A combined application of two different neural network types for the prediction of chemical reactivity

Johann Gasteiger, Jure Zupan, Vera Simon, 1993 .

A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules.

Johann Gasteiger, Nathan Brown, François Gilardoni, 2004 .

Prediction of Mass Spectra from Structural Information

Johann Gasteiger, W. Hanebeck, K.-P. Schulz, 1992 .

New empirical models of substituent polarisability and their application to stabilisation effects in positively charged species

Johann Gasteiger, Michael G. Hutchings, M. G. Hutchings, 1983 .

The Anesthetic Activity and Toxicity of Halogenated Ethyl Methyl Ethers, a Multivariate QSAR Modelled by PLS

Johann Gasteiger, Svante Wold, William J. Dunn, 1985 .

Software Development in Chemistry, 4

Johann Gasteiger, J. Gasteiger, 1990 .

COMPUTER-ASSISTED DESIGN OF SYNTHESES FOR HETEROCYCLIC COMPOUNDS

Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Ralf Fick, 1995 .

The use of self-organising neural networks in dye design

Johann Gasteiger, J. Gasteiger, A. J. Greaves, 2001 .

Prediction of pKa Values for Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic Charge Descriptors.

Johann Gasteiger, Thomas Kleinoeder, J. Gasteiger, 2007 .

Of molecules and humans.

Johann Gasteiger, J. Gasteiger, 2006, Journal of medicinal chemistry.

Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes

Johann Gasteiger, Gabi Kastenmüller, Hans-Werner Mewes, 2009, Genome Biology.

Combining Chemoinformatics with Bioinformatics: In Silico Prediction of Bacterial Flavor-Forming Pathways by a Chemical Systems Biology Approach “Reverse Pathway Engineering”

Johann Gasteiger, Oliver Sacher, Roland J. Siezen, 2014, PloS one.

Query Generation to Search for Inhibitors of Enzymatic Reactions.

Johann Gasteiger, Martin Reitz, Alexander von Homeyer, 2007 .

Neural networks and genetic algorithms in drug design

Johann Gasteiger, Lothar Terfloth, J. Gasteiger, 2001 .

Automatische Erzeugung pericyclischer Reaktionen/Automatic Generation of Pericyclic Reactions

Johann Gasteiger, 1979 .

Handbook of Chemoinformatics

Johann Gasteiger, J. Gasteiger, 2003 .

A new model for calculating atomic charges in molecules

Johann Gasteiger, Mario Marsili, J. Gasteiger, 1978 .

Analyzing Biochemical Pathways Using Neural Networks and Genetic Algorithms

Johann Gasteiger, Oliver Sacher, Yongquan Han, 2006 .

Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling.

Johann Gasteiger, J. Gasteiger, W. Ihlenfeldt, 1995 .

Prediction of three-dimensional molecular structures using information from infrared spectra

Johann Gasteiger, Markus C. Hemmer, J. Gasteiger, 2000 .

A unified approach to exposure assessment by computer models for degradation reactions and soil accumulation: The triazine herbicide example

Johann Gasteiger, Robert Höllering, J. Gasteiger, 1999 .

Elucidation of reactions in the mass spectrometer

Johann Gasteiger, W. Hanebeck, S. Bauerschmidt, 1992 .

Automatic estimation of heats of atomization and heats of reaction

Johann Gasteiger, J. Gasteiger, 1979 .

Cheminformatics: Computing target complexity.

Johann Gasteiger, J. Gasteiger, 2015, Nature chemistry.

NEW FIELDS OF APPLICATION FOR COMPUTERS IN CHEMISTRY

Johann Gasteiger, Clemens Jochum, Wolfgang Schubert, 1979 .

Quantitative models of gas-phase proton-transfer reactions involving alcohols, ethers, and their thio analogs. Correlation analyses based on residual electronegativity and effective polarizability

Johann Gasteiger, Michael G. Hutchings, 1984 .

Elucidating chemical reactivity by pattern recognition methods

Johann Gasteiger, H. Saller, J. Gasteiger, 1986 .

Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases.

Johann Gasteiger, Kristina Voigt, Rainer Brueggemann, 2000 .

Electrostatic interactions in molecular mechanics (MM2) calculations via PEOE partial charges I. Haloalkanes

Johann Gasteiger, Tommy Liljefors, J. Gasteiger, 1988 .

Organic compounds : syntheses, stereochemistry, reactivity

Johann Gasteiger, Clemens Jochum, Fritz Vögtle, 1978 .

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

Johann Gasteiger, Stephan Kopp, Dominik Kaiser, 2007, Journal of medicinal chemistry.

Prediction of proton magnetic resonance shifts: The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity

Johann Gasteiger, Mario Marsili, J. Gasteiger, 1981 .

Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound

Johann Gasteiger, Peter W. Rose, K. Rafeiner, 1990 .

A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design

Johann Gasteiger, Michael G. Hutchings, H. Saller, 1987 .

Representation of Chemical Reactions

Johann Gasteiger, 2004 .

Electronegativity equalization: application and parametrization

Johann Gasteiger, J. Gasteiger, W. Mortier, 1985 .

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

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2005, Journal of combinatorial chemistry.

Extension of the method of iterative partial equalization of orbital electronegativity to small ring systems

Johann Gasteiger, J. Gasteiger, Maria Dolores Guillen, 1983 .

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

Johann Gasteiger, Lothar Terfloth, Irmgard Merfort, 2008, Journal of medicinal chemistry.

Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality.

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2002, Journal of molecular graphics & modelling.

A quantitative description of fundamental polar reaction types. Proton- and hydride-transfer reactions connecting alcohols and carbonyl compounds in the gas phase

Johann Gasteiger, Michael G. Hutchings, 1986 .

9-Thiabicyclo[4.2.1]nona-2,4,7-triene 9,9-dioxide

Johann Gasteiger, J. Gasteiger, R. Huisgen, 1972 .

THE PRINCIPLE OF MINIMUM CHEMICAL DISTANCE (PMCD)

Johann Gasteiger, Clemens Jochum, Ivar Ugi, 1980 .

The central role of chemoinformatics

Johann Gasteiger, J. Gasteiger, 2006 .

Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds

Johann Gasteiger, J. Gasteiger, 1988 .

Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation.

Johann Gasteiger, Aixia Yan, J. Gasteiger, 2003 .

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

Johann Gasteiger, João Aires-de-Sousa, Fernando B. Da Costa, 2004 .

Prediction of 1 H NMR Chemical Shifts Using Neural Networks

Johann Gasteiger, João Aires-de-Sousa, Markus C. Hemmer, 2022 .

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

Johann Gasteiger, P. Roese, J. Gasteiger, 1991 .

ChemInform - An Integrated Information System on Chemical Reactions

Johann Gasteiger, A. Parlow, C. Weiske, 1991 .

The challenge of molecular structure representation for property prediction

Johann Gasteiger, 2008 .

New Applications of Computers in Chemistry

Johann Gasteiger, Clemens Jochum, Wolfgang Schubert, 1979 .

Models for the Representation of Knowledge About Chemical Reactions

Johann Gasteiger, Michael G. Hutchings, P. Loew, 1991 .

Computer‐Assisted Reaction Prediction and Synthesis Design

Johann Gasteiger, P. Roese, J. Gasteiger, 1991 .

Explorations into modeling human oral bioavailability.

Johann Gasteiger, Aixia Yan, Qipeng Yuan, 2008, European journal of medicinal chemistry.

Deriving the 3D structure of organic molecules from their infrared spectra

Johann Gasteiger, Markus C. Hemmer, J. Gasteiger, 1999 .

Robust modelling of solubility in supercritical carbon dioxide using Bayesian methods.

Johann Gasteiger, David A Winkler, Anna Tarasova, 2010, Journal of molecular graphics & modelling.

Comparison of Different Classification Methods Applied to a Mode of Toxic Action Data Set

Johann Gasteiger, Monika Nendza, Simon Spycher, 2004 .

Ligand‐Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates.

Johann Gasteiger, Lothar Terfloth, Bruno Bienfait, 2007 .

QUANTITATIVE MODELS OF GAS-PHASE PROTON-TRANSFER REACTIONS INVOLVING ALCOHOLS, ETHERS, AND THEIR THIO ANALOGS. CORRELATION ANALYSES BASED ON RESIDUAL ELECTRONEGATIVITY AND EFFECTIVE POLARIZABILITY

Johann Gasteiger, Michael G. Hutchings, M. G. Hutchings, 1984 .

Classification of multicomponent analytical data of olive oils using different neural networks

Johann Gasteiger, Xinzhi Li, Jure Zupan, 1994 .

A QSAR Study on a Set of 105 Flavonoid Derivatives Using Descriptors Derived From 3D Structures

Johann Gasteiger, BioChem Press, J. Gasteiger, 2002 .

Computer-assisted prediction of the degradation of chemicals: hydrolysis of amides and benzoylphenylureas

Johann Gasteiger, Peter W. Rose, J. Gasteiger, 1995 .

A Collection of Computer Methods for Synthesis Design and Reaction Prediction

Johann Gasteiger, Peter W. Rose, J. Gasteiger, 2010 .

Automatic Extraction of Chemical Knowledge from Organic Reaction Data: Addition of Carbon-Hydrogen Bonds to Carbon-Carbon Double Bonds

Johann Gasteiger, Lingran Chen, John R. Rose, 1995 .

Correlation analyses of the aqueous-phase acidities of alcohols and gem-diols, and of carbonyl hydration equilibria using electronic and structural parameters

Johann Gasteiger, Michael G. Hutchings, 1986 .

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

Johann Gasteiger, Jaroslaw Polanski, Rafal Gieleciak, 2002, Journal of medicinal chemistry.

EROS A computer program for generating sequences of reactions

Johann Gasteiger, Clemens Jochum, J. Gasteiger, 1978 .

Chemoinformatics: a new field with a long tradition

Johann Gasteiger, J. Gasteiger, 2006, Analytical and bioanalytical chemistry.

A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design

Johann Gasteiger, Michael G. Hutchings, P. Loew, 1987 .

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

Johann Gasteiger, Jaroslaw Polanski, Rafal Gieleciak, 2006, Combinatorial chemistry & high throughput screening.

Prediction of 1H NMR chemical shifts using neural networks.

Johann Gasteiger, João Aires-de-Sousa, Markus C. Hemmer, 2002, Analytical chemistry.