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November 1, 1993Chemical Reviews420 citations

From atoms and bonds to three-dimensional atomic coordinates: automatic model builders

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JSJens SadowskiJGJohann Gasteiger

Key Points

  • To review the theoretical principles, algorithmic approaches, and software tools used to automatically generate three-dimensional atomic coordinates from chemical connectivity data.
  • Surveyed rule-based, data-driven, and numerical energy-minimization algorithms used in automated 3D structure generation.
  • Evaluated computational strategies for resolving stereochemistry, ring conformations, and conformational flexibility in organic molecules.
  • Identified rule-based fragment assembly and force-field optimization as foundational methods for converting 2D connection tables into 3D geometries.
  • Demonstrated that automated 3D coordinate generation is essential for high-throughput virtual screening and computer-aided drug design.

Abstract

ADVERTISEMENT RETURN TO ISSUEPREVArticleFrom atoms and bonds to three-dimensional atomic coordinates: automatic model buildersJens. Sadowski and Johann. GasteigerCite this: Chem. Rev. 1993, 93, 7, 2567–2581Publication Date (Print):November 1, 1993Publication History Published online1 May 2002Published inissue 1 November 1993https://pubs.acs.org/doi/10.1021/cr00023a012https://doi.org/10.1021/cr00023a012research-articleACS PublicationsRequest reuse permissionsArticle Views938Altmetric-Citations356LEARN 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 optionsGet e-Alertsclose Get e-Alerts

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Cite This Study

Sadowski et al. (1993) studied this question.

synapsesocial.com/papers/6a03ad423a92041adea9c4cchttps://doi.org/10.1021/cr00023a012
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