(Q39551017)

13 September 2017

title

A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions (English)

1 reference

13 September 2017

Ullrika Sahlin

1

0 references

Tomas Oberg

object named as

Tomas Öberg

series ordinal

3

0 references

Monika Filipsson

series ordinal

2

object named as

Monika Filipsson

1 reference

13 September 2017

publication date

5 May 2011

1 reference

13 September 2017

published in

Molecular Informatics

1 reference

13 September 2017

volume

30

1 reference

13 September 2017

issue

6-7

1 reference

13 September 2017

page(s)

551-564

1 reference

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances

13 September 2017

cites work

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Towards optimization of chemical testing under REACH: a Bayesian network approach to Integrated Testing Strategies

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Uncertainty estimation and figures of merit for multivariate calibration (IUPAC Technical Report)

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Characterizing uncertainty and variability in physiologically based pharmacokinetic models: state of the science and needs for research and implementation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Uncertainty in octanol-water partition coefficient: implications for risk assessment and remedial costs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Probabilistic uncertainty analysis of the European Union system for the evaluation of substances multimedia regional distribution model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Base-line model for identifying the bioaccumulation potential of chemicals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Model and input uncertainty in multi-media fate modeling: benzo[a]pyrene concentrations in Europe.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Rational selection of training and test sets for the development of validated QSAR models

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

DPRESS: Localizing estimates of predictive uncertainty

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

The Problem of Overfitting

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

logD7.4 modeling using Bayesian Regularized Neural Networks. Assessment and correction of the errors of prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Principles of QSAR models validation: internal and external

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

QSAR models for predicting the similarity in binding profiles for pairs of protein kinases and the variation of models between experimental data sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Can we estimate the accuracy of ADME-Tox predictions?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Approaches to Measure Chemical Similarity– a Review

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Chemical domain of QSAR models from atom-centered fragments.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

How wrong can we get? A review of machine learning approaches and error bars

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Coping with uncertainty: a call for a new science-policy forum

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Bayesian analysis and inference from QSAR predictive model results.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Evaluation of qsars for ecotoxicity: a method for assigning quality and confidence.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Predicting physical properties of emerging compounds with limited physical and chemical data: QSAR model uncertainty and applicability to military munitions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Model selection in ecology and evolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

3.2 Quantification of uncertainty within and between species and the role of uncertainty factors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Development of good modelling practice for physiologically based pharmacokinetic models for use in risk assessment: the first steps

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Integrated testing and intelligent assessment-new challenges under REACH.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Accurate In Silico log PPredictions: One Can't Embrace the Unembraceable

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

ENSEMBLING REGRESSION MODELS TO IMPROVE THEIR PREDICTIVITY: A CASE STUDY IN QSAR (QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS) WITH COMPUTATIONAL CHEMOMETRICS

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201000177

Meeting the scientific needs of ecological risk assessment in a regulatory context.

21 January 2018

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

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

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

Variability in physical constant parameter values from standard data sources and the implication of this variability for risk analysis

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

The quality of QSAR models: problems and solutions

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

Guidelines for developing and using quantitative structure-activity relationships

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

QSARs in ecotoxicological risk assessment

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

The Elements of Statistical Learning

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

The importance of the domain of applicability in QSAR modeling

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

The Use of (Q)SAR Methods in the Context of REACH

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

Opportunities for a probabilistic risk assessment of chemicals in the European Union

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

QSAR applicabilty domain estimation by projection of the training set descriptor space: a review

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

The use of discriminant analysis, logistic regression and classification tree analysis in the development of classification models for human health effects

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000177

8 April 2023

Identifiers

DOI

10.1002/MINF.201000177

1 reference

13 September 2017

1 reference