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

Journal of chemical information and modeling, 2015-03, Vol.55 (3), p.510-528

2015

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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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Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape

Letters in drug design & discovery, 2019-01, Vol.16 (11), p.1258-1263

2019

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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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Physicochemical effects in the representation of molecular structures for drug designing

Mini reviews in medicinal chemistry, 2003-12, Vol.3 (8), p.789-796

Gasteiger, Johann

2003

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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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Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1089-1100

2010

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Explorations into Chemical Reactions and Biochemical Pathways

Molecular informatics, 2016-12, Vol.35 (11-12), p.588-592

Gasteiger, Johann

2016

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Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein

Journal of medicinal chemistry, 2007-04, Vol.50 (7), p.1698-1702

2007

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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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Solved and Unsolved Problems of Chemoinformatics

Molecular informatics, 2014-06, Vol.33 (6-7), p.454-457

Gasteiger, Johann

2014

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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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QSAR Modeling: Where Have You Been? Where Are You Going To?

Journal of medicinal chemistry, 2014-06, Vol.57 (12), p.4977-5010

2014

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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

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

Virtual computational chemistry laboratory--design and description

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

Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape

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

Physicochemical effects in the representation of molecular structures for drug designing

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

Similarity Perception of Reactions Catalyzed by Oxidoreductases and Hydrolases Using Different Classification Methods

Explorations into Chemical Reactions and Biochemical Pathways

Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein

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

Solved and Unsolved Problems of Chemoinformatics

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

QSAR Modeling: Where Have You Been? Where Are You Going To?

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