Computational approaches to chemical hazard assessment. (Q45944187)

1 July 2018

title

Computational approaches to chemical hazard assessment. (English)

1 reference

1 July 2018

Thomas Hartung

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1 July 2018

author name string

Thomas Luechtefeld

series ordinal

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1 July 2018

publication date

1 January 2017

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1 July 2018

ALTEX: Alternatives to Animal Experimentation

published in

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1 July 2018

volume

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1 July 2018

issue

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1 July 2018

page(s)

459-478

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1 July 2018

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

3 July 2018

1 reference

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TSCA 2.0: A New Era in Chemical Risk Management

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Predicting drug target interactions using meta-path-based semantic network analysis

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Making big sense from big data in toxicology by read-across

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Toward Good Read-Across Practice (GRAP) guidance

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Supporting read-across using biological data

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Analysis of publically available skin sensitization data from REACH registrations 2008-2014

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Analysis of Draize eye irritation testing and its prediction by mining publicly available 2008-2014 REACH data

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Analysis of public oral toxicity data from REACH registrations 2008-2014.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Global analysis of publicly available safety data for 9,801 substances registered under REACH from 2008-2014

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Bayesian integrated testing strategy (ITS) for skin sensitization potency assessment: a decision support system for quantitative weight of evidence and adaptive testing strategy.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

PubChem Substance and Compound databases

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

InChI, the IUPAC International Chemical Identifier

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Probabilistic hazard assessment for skin sensitization potency by dose-response modeling using feature elimination instead of quantitative structure-activity relationships.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

An in silico expert system for the identification of eye irritants

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Therapeutic index modeling and predictive QSAR of novel thiazolidin-4-one analogs against Toxoplasma gondii

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

From "weight of evidence" to quantitative data integration using multicriteria decision analysis and Bayesian methods.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Combining spatial and chemical information for clustering pharmacophores

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Read-across approaches--misconceptions, promises and challenges ahead

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

QSAR modeling: where have you been? Where are you going to?

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Consistency of systematic chemical identifiers within and between small-molecule databases

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Assessing drug target association using semantic linked data

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Open Babel: An open chemical toolbox

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

ChEMBL: a large-scale bioactivity database for drug discovery

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Chem2Bio2RDF: a semantic framework for linking and data mining chemogenomic and systems chemical biology data

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

An overview of the PubChem BioAssay resource

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Computational methods for the prediction of drug toxicity.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Promises and pitfalls of quantitative structure-activity relationship approaches for predicting metabolism and toxicity.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Topological polar surface area: a useful descriptor in 2D-QSAR.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

ChemmineR: a compound mining framework for R.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Directions in QSAR modeling for regulatory uses in OECD member countries, EU and in Russia.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Relating protein pharmacology by ligand chemistry

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Toward an evidence-based toxicology

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Weight of evidence: a review of concept and methods

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

The development of the globally harmonized system (GHS) of classification and labelling of hazardous chemicals

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Regulatory use of (Q)SARs in toxicological hazard assessment strategies.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

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

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Contact allergenic potency: correlation of human and local lymph node assay data.

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

The need for strategic development of safety sciences

3 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Regulating chemicals: law, science, and the unbearable burdens of regulation

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Integrated Testing Strategies (ITS) for safety assessment.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Applying Adverse Outcome Pathways (AOPs) to support Integrated Approaches to Testing and Assessment (IATA).

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Applying quantitative structure-activity relationship (QSAR) methodology for modeling postmortem redistribution of benzodiazepines and tricyclic antidepressants

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Integrated testing strategies for safety assessments

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Development of a novel mathematical model using a group contribution method for prediction of ionic liquid toxicities.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model, the KAshinhou Tool for Ecotoxicity (KATE)

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Introduction of Jumping Fragments in Combination with QSARs for the Assessment of Classification in Ecotoxicology

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

First alternative method validated by a retrospective weight-of-evidence approach to replace the Draize eye test for the identification of non-irritant substances for a defined applicability domain.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Food for thought...on alternative methods for chemical safety testing

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Food for thought... on evidence-based toxicology.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Calculation of quantum-mechanical descriptors for QSPR at the DFT level: is it necessary?

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Computer prediction of possible toxic action from chemical structure: an update on the DEREK system.

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Computational toxicology: an overview of the sources of data and of modelling methods

15 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5848496

Quantum-Chemical Descriptors in QSAR/QSPR Studies

1 December 2018

1 reference

12 December 2020

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

1 reference

12 December 2020

Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier

1 reference

12 December 2020

Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part C: use of QSAR and an expert system for the estimation of the mechanism of action of drug-induced hepatobiliary and urinary tract toxicities

1 reference

12 December 2020

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

1 reference

12 December 2020

From pathways to people: applying the adverse outcome pathway (AOP) for skin sensitization to risk assessment

1 reference

12 December 2020

Approaches to Measure Chemical Similarity– a Review

1 reference

COCI

https://opencitations.net/index/api/v1/citations/10.1002/QSAR.200330831

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

18 January 2024

1 reference

15 October 2024

https://opencitations.net/index/api/v1/references/10.14573/ALTEX.1710141

Challenges in Regulating Pesticide Mixtures

1 reference

15 October 2024

https://opencitations.net/index/api/v1/references/10.14573/ALTEX.1710141

An Introduction To Chemoinformatics

1 reference

15 October 2024

https://opencitations.net/index/api/v1/references/10.14573/ALTEX.1710141

Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited

1 reference

15 October 2024

https://opencitations.net/index/api/v1/references/10.14573/ALTEX.1710141

Identifiers

DOI

10.14573/ALTEX.1710141

1 reference

1 July 2018

PMC publication ID

5848496

1 reference

1 July 2018

PubMed publication ID

29101769

1 reference

1 July 2018