April 1, 2014

External Evaluation of QSAR Models, in Addition to Cross‐Validation: Verification of Predictive Capability on Totally New Chemicals

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Resumen

The necessity to externally validate QSAR models is highlighted with example of models stable by cross-validation but not predictive for new chemicals

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Paola Gramatica (Tue,) studied this question.

synapsesocial.com/papers/6a61f74ec72d59d08cf5448d https://doi.org/https://doi.org/10.1002/minf.201400030

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1QSARINS: A new software for the development, analysis, and validation of QSAR MLR models2013 · 772 citations
2A Large‐Scale Empirical Evaluation of Cross‐Validation and External Test Set Validation in (Q)SAR2013 · 63 citations
3Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient2011 · 764 citations
4Three-Dimensional Quantitative Similarity−Activity Relationships (3D QSiAR) from SEAL Similarity Matrices1998 · 238 citations
5Predictive QSAR Modeling Workflow, Model Applicability Domains, and Virtual Screening2007 · 479 citations

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