UB Paderborn / Katalog / Suche / in CDI

Chemoinformatics: Achievements and Challenges, a Personal View

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

Gasteiger, Johann

2016

Link zum Volltext

Verfügbarkeit prüfen

[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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.1079-1087

2004

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1525-1534

2009

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

Neural Networks in Chemistry

Angewandte Chemie (International ed.), 1993-04, Vol.32 (4), p.503-527

1993

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1688-1701

2007

Link zum Volltext

Verfügbarkeit prüfen

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

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2009-11, Vol.49 (11), p.2588-2605

2009

Link zum Volltext

Verfügbarkeit prüfen

Chemoinformatics – An Important Scientific Discipline

Journal of Computer Chemistry, Japan, 2006, Vol.5(2), pp.53-58

2006

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of Chemical Information and Computer Sciences, 1996, Vol.36 (2), p.334-344

1996

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2256-2266

2006

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2007-11, Vol.47 (6), p.2044-2062

2007

Link zum Volltext

Verfügbarkeit prüfen

Organic Reactions Classified by Neural Networks: Michael Additions, Friedel-Crafts Alkylations by Alkenes, and Related Reactions

Angewandte Chemie (International ed.), 1996-04, Vol.35 (7), p.763-765

1996

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.213-219

2008

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2324-2332

2006

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.200-208

2005

Link zum Volltext

Verfügbarkeit prüfen

Molecular Modeling of Fullerene Dendrimers

Journal of molecular modeling, 2000-01, Vol.6 (3), p.379-395

2000

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.9-19

2007

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of chemical information and modeling, 2009-12, Vol.49 (12), p.2820-2836

2009

Link zum Volltext

Verfügbarkeit prüfen

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

Journal of Chemical Information and Computer Sciences, 2004-03, Vol.44 (2), p.626-634

2004

Link zum Volltext

Verfügbarkeit prüfen

Menü

Weitere Dienste

Einstellungen

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

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

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

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

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

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

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

Neural Networks in Chemistry

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

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

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

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

Chemoinformatics – An Important Scientific Discipline

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

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

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

Organic Reactions Classified by Neural Networks: Michael Additions, Friedel-Crafts Alkylations by Alkenes, and Related Reactions

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

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

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

Molecular Modeling of Fullerene Dendrimers

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

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

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

Aktive Filter

Suchergebnisse filtern