Lista de obras -

2D-3D migration of large chemical inventories with conformational multiplication. Application of the genetic algorithm

artículo científico publicado en 2005

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

artículo científico publicado en 2005

A category approach to predicting the hemolytic effects of ethylene glycol alkyl ethers in repeated-dose toxicity ⬇️

artículo científico publicado el 1 de enero de 2012

A category approach to predicting the repeated-dose hepatotoxicity of allyl esters ⬇️

artículo científico publicado el 12 de diciembre de 2012

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

artículo científico publicado en 2013

A critical evaluation of the 2011 ECHA reports on compliance with the REACH and CLP regulations and on the use of alternatives to testing on animals for compliance with the REACH regulation.

artículo científico publicado en 2011

A feasibility study: Can information collected to classify for mutagenicity be informative in predicting carcinogenicity?

artículo científico publicado en 2015

A mechanistic approach to modeling respiratory sensitization

artículo científico publicado en 2014

A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework

artículo científico publicado en 2004

Accessing and using chemical databases

artículo científico publicado en 2013

Conformational coverage by a genetic algorithm: saturation of conformational space

artículo científico publicado en 2007

Development of a Decision Tree for Mitochondrial Dysfunction: Uncoupling of Oxidative Phosphorylation

scientific article published on 25 July 2018

Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy ⬇️

artículo científico publicado el 12 de octubre de 2010

Dynamic QSAR techniques: applications in drug design and toxicology

artículo científico publicado en 2002

Identification of the structural requirements for mutagenicity by incorporating molecular flexibility and metabolic activation of chemicals I: TA100 model

artículo científico publicado en 2004

Identifying the structural requirements for chromosomal aberration by incorporating molecular flexibility and metabolic activation of chemicals

artículo científico publicado en 2007

Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project

artículo científico publicado en 2019

Integrated approach to testing and assessment for predicting rodent genotoxic carcinogenicity

artículo científico publicado en 2016

Interspecies quantitative structure-activity relationship model for aldehydes: aquatic toxicity

artículo científico publicado en 2004

Investigating the relationship between in vitro-in vivo genotoxicity: derivation of mechanistic QSAR models for in vivo liver genotoxicity and in vivo bone marrow micronucleus formation which encompass metabolism

artículo científico publicado en 2012

Mechanistic relationship between biodegradation and bioaccumulation. Practical outcomes

artículo científico publicado en 2019

MetaPath: an electronic knowledge base for collating, exchanging and analyzing case studies of xenobiotic metabolism.

artículo científico

Potency and characterization of estrogen-receptor agonists in United Kingdom estuarine sediments

artículo científico publicado en 2004

Quantitative structure-activity relationship modeling of dermatomyositis activity of drug chemicals

artículo científico publicado en 2006

Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals

artículo científico publicado en 2003

Representation of chemical information in OASIS centralized 3D database for existing chemicals

artículo científico publicado en 2006

Rule interpreter: a chemical language for structure-based screening

Skin sensitization: modeling based on skin metabolism simulation and formation of protein conjugates

artículo científico publicado en 2005

TIMES-SS—A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles

artículo científico publicado en 2007

TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity

article

The OECD QSAR Toolbox Starts Its Second Decade

artículo científico publicado en 2018

The SOLUTIONS project: challenges and responses for present and future emerging pollutants in land and water resources management

artículo científico publicado en 2014

The adverse outcome pathway for skin sensitisation: Moving closer to replacing animal testing

artículo científico publicado en 2016

The implementation of RAAF in the OECD QSAR Toolbox

scientific article published on 07 April 2019

Towards AOP application--implementation of an integrated approach to testing and assessment (IATA) into a pipeline tool for skin sensitization

artículo científico publicado en 2014

UVCB substances II: Development of an endpoint-nonspecific procedure for selection of computationally generated representative constituents

scientific article published on 18 February 2019

UVCB substances: methodology for structural description and application to fate and hazard assessment

artículo científico

Use of genotoxicity information in the development of integrated testing strategies (ITS) for skin sensitization

artículo científico publicado en 2010

Validation of the performance of TIMES genotoxicity models with EFSA pesticide data

scientific article published on 01 March 2019

What determines skin sensitization potency–myths, maybes and realities. Part 1. The 500 molecular weight cut‐off ⬇️

artículo científico publicado el 25 de agosto de 2012

Workgroup report: review of fish bioaccumulation databases used to identify persistent, bioaccumulative, toxic substances

artículo científico publicado en 2006

Lista de obras de

2D-3D migration of large chemical inventories with conformational multiplication. Application of the genetic algorithm

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

A category approach to predicting the hemolytic effects of ethylene glycol alkyl ethers in repeated-dose toxicity ⬇️

A category approach to predicting the repeated-dose hepatotoxicity of allyl esters ⬇️

A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH.

A critical evaluation of the 2011 ECHA reports on compliance with the REACH and CLP regulations and on the use of alternatives to testing on animals for compliance with the REACH regulation.

A feasibility study: Can information collected to classify for mutagenicity be informative in predicting carcinogenicity?

A mechanistic approach to modeling respiratory sensitization

A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework

Accessing and using chemical databases

Conformational coverage by a genetic algorithm: saturation of conformational space

Development of a Decision Tree for Mitochondrial Dysfunction: Uncoupling of Oxidative Phosphorylation

Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy ⬇️

Dynamic QSAR techniques: applications in drug design and toxicology

Identification of the structural requirements for mutagenicity by incorporating molecular flexibility and metabolic activation of chemicals I: TA100 model

Identifying the structural requirements for chromosomal aberration by incorporating molecular flexibility and metabolic activation of chemicals

Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project

Integrated approach to testing and assessment for predicting rodent genotoxic carcinogenicity

Interspecies quantitative structure-activity relationship model for aldehydes: aquatic toxicity

Investigating the relationship between in vitro-in vivo genotoxicity: derivation of mechanistic QSAR models for in vivo liver genotoxicity and in vivo bone marrow micronucleus formation which encompass metabolism

Mechanistic relationship between biodegradation and bioaccumulation. Practical outcomes

MetaPath: an electronic knowledge base for collating, exchanging and analyzing case studies of xenobiotic metabolism.

Potency and characterization of estrogen-receptor agonists in United Kingdom estuarine sediments

Quantitative structure-activity relationship modeling of dermatomyositis activity of drug chemicals

Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals

Representation of chemical information in OASIS centralized 3D database for existing chemicals

Rule interpreter: a chemical language for structure-based screening

Skin sensitization: modeling based on skin metabolism simulation and formation of protein conjugates

TIMES-SS—A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles

TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity

The OECD QSAR Toolbox Starts Its Second Decade

The SOLUTIONS project: challenges and responses for present and future emerging pollutants in land and water resources management

The adverse outcome pathway for skin sensitisation: Moving closer to replacing animal testing

The implementation of RAAF in the OECD QSAR Toolbox

Towards AOP application--implementation of an integrated approach to testing and assessment (IATA) into a pipeline tool for skin sensitization

UVCB substances II: Development of an endpoint-nonspecific procedure for selection of computationally generated representative constituents

UVCB substances: methodology for structural description and application to fate and hazard assessment

Use of genotoxicity information in the development of integrated testing strategies (ITS) for skin sensitization

Validation of the performance of TIMES genotoxicity models with EFSA pesticide data

What determines skin sensitization potency–myths, maybes and realities. Part 1. The 500 molecular weight cut‐off ⬇️

Workgroup report: review of fish bioaccumulation databases used to identify persistent, bioaccumulative, toxic substances