External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals (Q57819139)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

title

External Evaluation of QSAR Models, in Addition to Cross-Validation: Verification of Predictive Capability on Totally New Chemicals (English)

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

Paola Gramatica

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15 April 2014

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

published in

Molecular Informatics

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20 March 2020

volume

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20 March 2020

issue

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20 March 2020

page(s)

311-314

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A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR.

20 March 2020

cites work

1 reference

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Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices

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

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400030

Assessing model fit by cross-validation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400030

The Problem of Overfitting

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400030

Principles of QSAR models validation: internal and external

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400030

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

21 January 2018

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Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201400030

Does rational selection of training and test sets improve the outcome of QSAR modeling?

21 January 2018

1 reference

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Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400030

Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection

21 January 2018

1 reference

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QSAR Modeling is not "Push a Button and Find a Correlation": A Case Study of Toxicity of (Benzo-)triazoles on Algae.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201400030

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

21 January 2018

1 reference

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21 January 2018

Identifiers

DOI

10.1002/MINF.201400030

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json

20 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:27485777%20AND%20SRC:MED&resulttype=core&format=json