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Chemistry in Times of Artificial Intelligence

Chemphyschem, 2020-10, Vol.21 (20), p.2233-2242

Gasteiger, Johann

2020

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Chemoinformatics: Achievements and Challenges, a Personal View

Molecules (Basel, Switzerland), 2016-01, Vol.21 (2), p.151-151

Gasteiger, Johann

2016

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[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Kimito Funatsu – The Driving Force of Chemoinformatics in Japan

Journal of Computer Aided Chemistry, 2019, Vol.20, pp.32-34

Gasteiger, Johann

2019

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Structure and reaction based evaluation of synthetic accessibility

Journal of computer-aided molecular design, 2007-06, Vol.21 (6), p.311-325

2007

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Virtual computational chemistry laboratory--design and description

Journal of computer-aided molecular design, 2005-06, Vol.19 (6), p.453-463

2005

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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Journal of cheminformatics, 2022-12, Vol.14 (1), p.82-12, Article 82

2022

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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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Computing target complexity

Nature chemistry, 2015-08, Vol.7 (8), p.619-620

Gasteiger, Johann

2015

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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"

PloS one, 2014-01, Vol.9 (1), p.e84769-e84769

2014

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Cheminformatics: Computing target complexity

Nature chemistry, 2015-08, Vol.7 (8), p.619

Gasteiger, Johann

2015

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Chemoinformatics: A Textbook

1, 2003

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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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From atoms and bonds to three-dimensional atomic coordinates: automatic model builders

Chemical reviews, 1993-11, Vol.93 (7), p.2567-2581

1993

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

Journal of the American Chemical Society, 1995-07, Vol.117 (29), p.7769-7775

1995

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A novel workflow for the inverse QSPR problem using multiobjective optimization

Journal of computer-aided molecular design, 2006-05, Vol.20 (5), p.333-341

2006

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

Journal of Chemical Information and Computer Sciences, 2003-03, Vol.43 (2), p.429-434

2003

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

Bioinformatics, 2008-08, Vol.24 (16), p.i56-i62

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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Chemoinformatics: a new field with a long tradition

Analytical and bioanalytical chemistry, 2006, Vol.384 (1), p.57-64

Gasteiger, Johann

2006

Volltextzugriff (PDF)

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

Combinatorial chemistry & high throughput screening, 2010-01, Vol.13 (1), p.54-66

2010

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Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network

Journal of the American Chemical Society, 1997-04, Vol.119 (17), p.4033-4042

1997

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De novo design and synthetic accessibility

Journal of computer-aided molecular design, 2007-06, Vol.21 (6), p.307-309

Gasteiger, Johann

2007

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Nachruf: Dieter Ziessow (1940 – 2024)

Nachrichten aus der Chemie, 2024-09, Vol.72 (9), p.80-80

2024

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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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Chemistry in Times of Artificial Intelligence

Chemoinformatics: Achievements and Challenges, a Personal View

[Special Issue for Honor Award dedicating to Prof Kimito Funatsu]Kimito Funatsu – The Driving Force of Chemoinformatics in Japan

Structure and reaction based evaluation of synthetic accessibility

Virtual computational chemistry laboratory--design and description

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Solved and Unsolved Problems in Chemoinformatics

Computing target complexity

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

Cheminformatics: Computing target complexity

Chemoinformatics: A Textbook

Prediction of Toxicity and Metabolism of Chemicals

From atoms and bonds to three-dimensional atomic coordinates: automatic model builders

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

A novel workflow for the inverse QSPR problem using multiobjective optimization

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

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

Multilabeled Classification Approach To Find a Plant Source for Terpenoids

Chemoinformatics: a new field with a long tradition

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

Knowledge Discovery in Reaction Databases: Landscaping Organic Reactions by a Self-Organizing Neural Network

De novo design and synthetic accessibility

Nachruf: Dieter Ziessow (1940 – 2024)

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

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