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May 1, 1985Journal of Chemical Information and Computer Sciences1,109 citations

Atom pairs as molecular features in structure-activity studies: definition and applications

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RCRaymond E. CarhartDSDennis H. SmithRVR. Venkataraghavan

Key Points

  • Define atom pairs as topological molecular descriptors and explore their practical applications in structure-activity relationship (SAR) investigations.
  • Formulated mathematical definitions for atom pairs based on atomic species, bonding environment, and shortest topological path separations.
  • Applied the atom pair representation across chemical datasets to evaluate its utility in structure-activity correlation and similarity searches.
  • Established atom pairs as computationally efficient descriptors that capture two-dimensional chemical structure without requiring three-dimensional conformational modeling.
  • Demonstrated that atom pair representations provide robust, interpretable features for identifying functional trends and predicting biological activities across diverse molecular structures.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAtom pairs as molecular features in structure-activity studies: definition and applicationsRaymond E. Carhart, Dennis H. Smith, and R. VenkataraghavanCite this: J. Chem. Inf. Comput. Sci. 1985, 25, 2, 64–73Publication Date (Print):May 1, 1985Publication History Published online1 May 2002Published inissue 1 May 1985https://pubs.acs.org/doi/10.1021/ci00046a002https://doi.org/10.1021/ci00046a002research-articleACS PublicationsRequest reuse permissionsArticle Views3134Altmetric-Citations736LEARN 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 Other access options Get e-Alerts

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Cite This Study

Carhart et al. (1985) studied this question.

synapsesocial.com/papers/69d8502438c00da8b4bed91dhttps://doi.org/10.1021/ci00046a002
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