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Computer Representation of Chemical Compounds

Handbook of Computational Chemistry, p.1997-2039

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

Journal of computer-aided molecular design, 2014-09, Vol.28 (9), p.941-950

2014

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Combining Chemoinformatics with Bioinformatics: In Silico Prediction of Bacterial Flavor-Forming Pathways by a Chemical Systems Biology Approach "Reverse Pathway Engineering": e84769

PloS one, 2014-01, Vol.9 (1)

2014

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Die Modernisierung der Hochschule im Spannungsfeld von politischer Steuerung und Autonomie: Interpretativ-rekonstruktive Diskursforschung und Grounded Theory Methodologie

Diskursforschung, 2014, p.828-851

2014

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Solved and Unsolved Problems in Chemoinformatics

CICSJ Bulletin, 2014, Vol.32(2), pp.51

Gasteiger, Johann

2014

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Diskursanalyse und die Verwendung von CAQDA-Software: Zur Herausforderung der Instrumentalisierung von technischen Programmen

Diskursforschung, 2014, p.852-872

2014

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Software-Entwicklung in der Chemie 1: Proceedings des Workshops Computer in der Chemie" Hochfilzen/Tirol 19.-21. November 1986

Gasteiger, Johann

1st edition., 2013

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25 years of CIC – achievements and future goals

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.O1-O1, Article O1

Gasteiger, Johann

2012

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

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.O8-O8, Article O8

2012

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Prediction of Toxicity and Metabolism of Chemicals

CICSJ Bulletin, 2012, Vol.30(2), pp.27-27

Gasteiger, Johann

2012

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

ChemInform, 2010-03, Vol.41 (13), p.no-no

2010

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Encoding Absolute Configurations with Chiral Enantiophore Descriptors. Application to the Order of Elution of Enantiomers in Liquid Chromatography

QSAR & combinatorial science, 2009-01, Vol.28 (1), p.143-143

2009

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ChemInform Abstract: Automatic Determination of Reaction Mappings and Reaction Center Information. Part 2. Validation on a Biochemical Reaction Database

ChemInform, 2008-08, Vol.39 (35), p.no-no

2008

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

Journal of Chemical Information and Modeling, 2008-06, Vol.48 (6), p.1190-1198

2008

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Fuzzy Set Theory and Fuzzy Logic and Its Application to Molecular Recognition

Handbook of Chemoinformatics, 2008, p.1216-1238

2008

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ChemInform Abstract: Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles

ChemInform, 2008-04, Vol.39 (18), p.no-no

2008

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ChemInform Abstract: Multilabeled Classification Approach to Find a Plant Source for Terpenoids

ChemInform, 2008-04, Vol.39 (18), p.no-no

2008

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

Journal of medicinal chemistry, 2008-03, Vol.51 (5), p.1324-1332

2008

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

ChemInform, 2008-02, Vol.39 (7), p.no-no

2008

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Multilabeled Classification Approach To Find a Plant Source for Terpenoids

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.56-67

2008

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Simple method for the prediction of the separation of racemates with high-performance liquid chromatography on Whelk-01 chiral stationary phase

Journal of chromatography, 2008, Vol.1185 (1), p.49-58

2008

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Ähnlichkeitsanalyse biologisch aktiver Moleküle mit durch Autokorrelationsvektoren trainierten selbstorganisierenden Karten

Bioinformatics: From Nucleic Acids and Proteins to Cell Metabolism, 1995, p.153-167

1995

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

ChemInform, 2007-10, Vol.38 (42), p.no-no

2007

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Sesquiterpene Lactones Based Classification of the Family Asteracease Using Neural Networks and ϰ-Nearest Neighbors

ChemInform, 2007-04, Vol.38 (15), p.no-no

2007

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Query Generation to Search for Inhibitors of Enzymatic Reactions

ChemInform, 2007-02, Vol.38 (7), p.no-no

2007

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Computer Representation of Chemical Compounds

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

Combining Chemoinformatics with Bioinformatics: In Silico Prediction of Bacterial Flavor-Forming Pathways by a Chemical Systems Biology Approach "Reverse Pathway Engineering": e84769

Die Modernisierung der Hochschule im Spannungsfeld von politischer Steuerung und Autonomie: Interpretativ-rekonstruktive Diskursforschung und Grounded Theory Methodologie

Solved and Unsolved Problems in Chemoinformatics

Diskursanalyse und die Verwendung von CAQDA-Software: Zur Herausforderung der Instrumentalisierung von technischen Programmen

Software-Entwicklung in der Chemie 1: Proceedings des Workshops Computer in der Chemie" Hochfilzen/Tirol 19.-21. November 1986

25 years of CIC – achievements and future goals

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

Prediction of Toxicity and Metabolism of Chemicals

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

Encoding Absolute Configurations with Chiral Enantiophore Descriptors. Application to the Order of Elution of Enantiomers in Liquid Chromatography

ChemInform Abstract: Automatic Determination of Reaction Mappings and Reaction Center Information. Part 2. Validation on a Biochemical Reaction Database

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

Fuzzy Set Theory and Fuzzy Logic and Its Application to Molecular Recognition

ChemInform Abstract: Modeling anti-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles

ChemInform Abstract: 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

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

Multilabeled Classification Approach To Find a Plant Source for Terpenoids

Simple method for the prediction of the separation of racemates with high-performance liquid chromatography on Whelk-01 chiral stationary phase

Ähnlichkeitsanalyse biologisch aktiver Moleküle mit durch Autokorrelationsvektoren trainierten selbstorganisierenden Karten

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

Sesquiterpene Lactones Based Classification of the Family Asteracease Using Neural Networks and ϰ-Nearest Neighbors

Query Generation to Search for Inhibitors of Enzymatic Reactions

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