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Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained

Regulatory toxicology and pharmacology, 2016-04, Vol.76, p.7-20

2016

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Using random forest and decision tree models for a new vehicle prediction approach in computational toxicology

Soft computing (Berlin, Germany), 2016-08, Vol.20 (8), p.2967-2979

2016

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Development of a network of carcinogenicity adverse outcome pathways and its employment as an evidence framework for safety assessment

ALTEX, 2023-01, Vol.40 (1), p.34–52

2023

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A k‐Nearest Neighbours Approach Using Metabolism‐related Fingerprints to Improve In Silico Metabolite Ranking

Molecular informatics, 2017-03, Vol.36 (3), p.np-n/a

2017

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Emerging Pattern Mining To Aid Toxicological Knowledge Discovery

Journal of chemical information and modeling, 2014-07, Vol.54 (7), p.1864-1879

2014

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Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3074-3087

2012

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Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

Journal of cheminformatics, 2014-05, Vol.6 (1), p.21-21, Article 21

2014

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A quantitative in silico model for predicting skin sensitization using a nearest neighbours approach within expert‐derived structure–activity alert spaces

Journal of applied toxicology, 2017-08, Vol.37 (8), p.985-995

2017

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Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

Journal of cheminformatics, 2014-03, Vol.6 (1), p.8-8, Article 8

2014

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Beyond adverse outcome pathways: making toxicity predictions from event networks, SAR models, data and knowledge

Toxicology research (Cambridge), 2021-01, Vol.10 (1), p.102-122

2021

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Prediction of the effect of formulation on the toxicity of chemicals

Toxicology research (Cambridge), 2017-01, Vol.6 (1), p.42-53

2017

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New structural alerts for Ames mutagenicity discovered using emerging pattern mining techniques

Toxicology research (Cambridge), 2015-01, Vol.4 (1), p.46-56

2015

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Towards the creation of an international toxicology information centre

Toxicology (Amsterdam), 2005-09, Vol.213 (1), p.117-128

2005

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Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics

Journal of Chemical Information and Computer Sciences, 2003-09, Vol.43 (5), p.1371-1377

2003

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Developing and validating read-across workflows that enable decision making for toxicity and potency: Case studies with N-nitrosamines

Computational toxicology, 2024-03, Vol.29, p.100300, Article 100300

2024

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Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals

Journal of Chemical Information and Computer Sciences, 2003-09, Vol.43 (5), p.1364-1370

2003

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A Comprehensive Approach to Argumentation

Journal of Chemical Information and Computer Sciences, 2003-09, Vol.43 (5), p.1356-1363

2003

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Prediction of the effect of formulation on the toxicity of chemicalsElectronic supplementary information (ESI) available: KNIME workflows of the model building process. See DOI: 10.1039/c6tx00303f

2017-01

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Prediction of the effect of formulation on the toxicity of chemicals† †Electronic supplementary information (ESI) available: KNIME workflows of the model building process. See DOI: 10.1039/c6tx00303f

Toxicology research (Cambridge), 2016-10, Vol.6 (1), p.42-53

2016

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Toxicological knowledge discovery by mining emerging patterns from toxicity data

Journal of cheminformatics, 2013-03, Vol.5 (Suppl 1), p.O9-O9, Article O9

2013

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Crystal structure, and variable temperature proton and carbon-13 NMR spectra of the 9-membered ring complex [Cr(CO) 4{ E, Z-PPh 2CH 2C( tBu)NNC( tBu)CH 2PPh 2}]

Journal of organometallic chemistry, 1993-12, Vol.462 (1), p.221-224

1993

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The synthesis of endo-3-diphenylphosphino-(1 R)-(+)-camphor (L) and some of its complexes with palladium(II), platinum(II) and rhodium(I); crystal structures of L and cis-[PdCl 2L 2]

Inorganica Chimica Acta, 1992-08, Vol.198, p.149-158

1992

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A seven-bond coupling, 7J(PP) or through space coupling in the azine diphosphine Z,Z-PPh 2CH 2C(Bu t)NN(Bu t)CCH 2PPh 2: crystal structure of Z,Z-P(O)Ph 2CH 2(Bu t)NN(Bu t)CCH 2P(O)Ph 2

Inorganica Chimica Acta, 1993, Vol.207 (2), p.175-178

1993

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A seven-bond coupling, 7J(PP) or through space coupling in the azine diphosphine Z,Z-PPh2CH2C(But)=N-N=(But)CCH2PPh2: crystal structure of Z,Z-P(=O)Ph2CH2(But)=N-N=(But)-CCH2P(=O)Ph2

Inorganica Chimica Acta, 1993-05, Vol.207 (2), p.175-178

1993

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Evaluation of a statistics-based Ames mutagenicity QSAR model and interpretation of the results obtained

Using random forest and decision tree models for a new vehicle prediction approach in computational toxicology

Development of a network of carcinogenicity adverse outcome pathways and its employment as an evidence framework for safety assessment

A k‐Nearest Neighbours Approach Using Metabolism‐related Fingerprints to Improve In Silico Metabolite Ranking

Emerging Pattern Mining To Aid Toxicological Knowledge Discovery

Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining

Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge

A quantitative in silico model for predicting skin sensitization using a nearest neighbours approach within expert‐derived structure–activity alert spaces

Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

Beyond adverse outcome pathways: making toxicity predictions from event networks, SAR models, data and knowledge

Prediction of the effect of formulation on the toxicity of chemicals

New structural alerts for Ames mutagenicity discovered using emerging pattern mining techniques

Towards the creation of an international toxicology information centre

Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics

Developing and validating read-across workflows that enable decision making for toxicity and potency: Case studies with N-nitrosamines

Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals

A Comprehensive Approach to Argumentation

Prediction of the effect of formulation on the toxicity of chemicalsElectronic supplementary information (ESI) available: KNIME workflows of the model building process. See DOI: 10.1039/c6tx00303f

Prediction of the effect of formulation on the toxicity of chemicals† †Electronic supplementary information (ESI) available: KNIME workflows of the model building process. See DOI: 10.1039/c6tx00303f

A quantitative in silico model for predicting skin sensitization using a nearest neighbours approach within expert-derived structure-activity alert spaces: A quantitative in silico model for predicting skin sensitization

Toxicological knowledge discovery by mining emerging patterns from toxicity data

Crystal structure, and variable temperature proton and carbon-13 NMR spectra of the 9-membered ring complex [Cr(CO) 4{ E, Z-PPh 2CH 2C( tBu)NNC( tBu)CH 2PPh 2}]

The synthesis of endo-3-diphenylphosphino-(1 R)-(+)-camphor (L) and some of its complexes with palladium(II), platinum(II) and rhodium(I); crystal structures of L and cis-[PdCl 2L 2]

A seven-bond coupling, 7J(PP) or through space coupling in the azine diphosphine Z,Z-PPh 2CH 2C(Bu t)NN(Bu t)CCH 2PPh 2: crystal structure of Z,Z-P(O)Ph 2CH 2(Bu t)NN(Bu t)CCH 2P(O)Ph 2

A seven-bond coupling, 7J(PP) or through space coupling in the azine diphosphine Z,Z-PPh2CH2C(But)=N-N=(But)CCH2PPh2: crystal structure of Z,Z-P(=O)Ph2CH2(But)=N-N=(But)-CCH2P(=O)Ph2

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