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This editorial examines the challenges QSAR models face due to outliers and activity cliffs, impacting predictive accuracy.

July 1, 2006

On Outliers and Activity CliffsWhy QSAR Often Disappoints

Key Points

This editorial examines the challenges QSAR models face due to outliers and activity cliffs, impacting predictive accuracy.
Analysis of concepts related to QSAR, outliers, and activity cliffs.
Review of published literature on the effectiveness of QSAR models.
Highlights that QSAR often fails to predict activity due to the presence of outliers.
Discusses how activity cliffs complicate the understanding of structure-activity relationships.

Abstract

ADVERTISEMENT RETURN TO ISSUEEditorialNEXTOn Outliers and Activity CliffsWhy QSAR Often DisappointsGerald M. MaggioraView Author Information University of Arizona Tucson, ArizonaCite this: J. Chem. Inf. Model. 2006, 46, 4, 1535Publication Date (Web):July 24, 2006Publication History Published online24 July 2006Published inissue 1 July 2006https://pubs.acs.org/doi/10.1021/ci060117shttps://doi.org/10.1021/ci060117seditorialACS PublicationsCopyright © 2006 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views7967Altmetric-Citations561LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (13 KB) Get e-AlertscloseSUBJECTS:Assays,Bioinformatics and computational biology,Molecular modeling,Molecules,Structure activity relationship Get e-Alerts

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Cite This Study

Gerald M. Maggiora (Sat,) studied this question.

synapsesocial.com/papers/6a0f5601853d174eb2ed10ba https://doi.org/https://doi.org/10.1021/ci060117s

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