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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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Physicochemical effects in the representation of molecular structures for drug designing

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

Gasteiger, Johann

2003

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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

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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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Solved and Unsolved Problems of Chemoinformatics

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

Gasteiger, Johann

2014

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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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Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

Medicinal chemistry (Shp-sariqah, United Arab Emirates), 2014-06, Vol.10 (4), p.388

2014

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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

2010

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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

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Scoring ligand efficiency

Acta Poloniae pharmaceutica, 2019-08, Vol.76 (4), p.761-768

2019

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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

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Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease

Future medicinal chemistry, 2020-02, Vol.12 (4), p.299

2020

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

Combinatorial chemistry & high throughput screening, 2006-12, Vol.9 (10), p.753

2006

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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

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

Molecular informatics, 2016-04, Vol.35 (3-4), p.109-115

2016

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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

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Development of a Structural Model for NF-κB Inhibition of Sesquiterpene Lactones Using Self-Organizing Neural Networks

Journal of medicinal chemistry, 2006-04, Vol.49 (7), p.2241-2252

2006

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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

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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

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Neural networks and genetic algorithms in drug design

Drug Discovery Today, 2001-08, Vol.6 (15), p.102-108

2001

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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

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Neural Networks as Valuable Tools To Differentiate between Sesquiterpene Lactones’ Inhibitory Activity on Serotonin Release and on NF-κB

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

2008

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Explorations into modeling human oral bioavailability

European journal of medicinal chemistry, 2008-11, Vol.43 (11), p.2442-2452

2008

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

Physicochemical effects in the representation of molecular structures for drug designing

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

Explorations into Chemical Reactions and Biochemical Pathways

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

Solved and Unsolved Problems of Chemoinformatics

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

Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

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

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

Scoring ligand efficiency

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

Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease

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

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

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

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

Development of a Structural Model for NF-κB Inhibition of Sesquiterpene Lactones Using Self-Organizing Neural Networks

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

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

Neural networks and genetic algorithms in drug design

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

Neural Networks as Valuable Tools To Differentiate between Sesquiterpene Lactones’ Inhibitory Activity on Serotonin Release and on NF-κB

Explorations into modeling human oral bioavailability

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