<!DOCTYPE article PUBLIC "-//NLM//DTD JATS (Z39.96) Journal Archiving and Interchange DTD with MathML3 v1.3 20210610//EN" "JATS-archivearticle1-3-mathml3.dtd"><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"
  dtd-version="1.3" xml:lang="en" article-type="research-article">
  <?DTDIdentifier.IdentifierValue -//NLM//DTD JATS (Z39.96) Journal Publishing DTD v1.2 20190208//EN?>
  <?DTDIdentifier.IdentifierType public?>
  <?SourceDTD.DTDName JATS-journalpublishing1.dtd?>
  <?SourceDTD.Version 1.2?>
  <?ConverterInfo.XSLTName jats2jats3.xsl?>
  <?ConverterInfo.Version 1?>
  <?properties open_access?>
  <front>
    <journal-meta>
      <journal-id journal-id-type="iso-abbrev">Pharmacophore</journal-id>
      <journal-id journal-id-type="publisher-id">pharmacophorejournal.com</journal-id>
      <journal-id journal-id-type="publisher-id">Pharmacophore</journal-id>
      <journal-title-group>
        <journal-title>Pharmacophore</journal-title>
      </journal-title-group>
      <issn pub-type="epub">2229-5402</issn>
    </journal-meta>
    <article-meta>
      <article-id pub-id-type="publisher-id">pharmacophorejournal.com-6956</article-id>
      <article-id pub-id-type="doi">10.51847/OuepYWKrTh</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Graph Learning from Chemical Bonds to Therapeutic Systems: A Scoping Review of Pharmaceutical Representations and Reasoning Tasks</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Richter</surname>
                <given-names>Kerstin</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Thompson</surname>
                <given-names>Mark</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Volkov</surname>
                <given-names>Dmitry</given-names>
              </name>
                              <xref rid="aff3" ref-type="aff">3</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Torres</surname>
                <given-names>Cecilia</given-names>
              </name>
                              <xref rid="aff4" ref-type="aff">4</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of Graph Learning and Chemical Representations, Faculty of Pharmacy, Technical University of Dresden, Dresden, Germany.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of Pharmaceutical Reasoning and Therapeutic Systems, Faculty of Pharmacy, University of British Columbia, Vancouver, Canada.
          </aff>
                  <aff id="aff3">
            <label>3</label>Department of Scoping Review of Graph Learning in Pharma, Faculty of Pharmaceutical Sciences, Saint Petersburg State University, Saint Petersburg, Russia.
          </aff>
                  <aff id="aff4">
            <label>4</label>Department of Molecular-to-System Graph Reasoning, Faculty of Pharmacy, University of Chile, Santiago, Chile.
          </aff>
                          <author-notes>
            <corresp id="cor1">
              <bold>Address for correspondence:</bold> Prof. Wael Abu Dayyih, Department of
              Pharmaceutical Chemistry, Faculty of Pharmacy, Mutah University, Al-Karak 61710, Jordan.
                              E-mail: <email xlink:href="kerstin.richter@tu-dresden.">kerstin.richter@tu-dresden.</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>08</month>
        <year>2025</year>
      </pub-date>
      <volume>16</volume>
      <issue>4</issue>
      <fpage>72</fpage>
      <lpage>80</lpage>
      <permissions>
        <copyright-statement>
          Copyright: &#x000a9; 2026 Pharmacophore
        </copyright-statement>
        <copyright-year>2026</copyright-year>
        <license>
          <ali:license_ref xmlns:ali="http://www.niso.org/schemas/ali/1.0/"
            specific-use="textmining" content-type="ccbyncsalicense">
            https://creativecommons.org/licenses/by-nc-sa/4.0/</ali:license_ref>
          <license-p>This is an open access journal, and articles are distributed under the terms of
            the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows
            others to remix, tweak, and build upon the work non-commercially, as long as appropriate
            credit is given and the new creations are licensed under the identical terms.</license-p>
        </license>
      </permissions>
      <abstract>
        <title>A<sc>BSTRACT</sc></title>
        <p>Graph learning has become an important computational strategy for representing chemical structures, molecular interactions, biological networks, and heterogeneous therapeutic knowledge. However, the pharmaceutical meaning of a graph model depends not only on its architecture or predictive performance but also on what its nodes and relations encode, which reasoning task is attempted, how evaluation is designed, and whether evidence extends beyond retrospective benchmarks. This scoping review maps graph representations and learning tasks across molecular, biomolecular, network, disease, and knowledge-system scales. A transparent eligibility and evidence-charting framework was used to distinguish representation choices, prediction levels, reasoning claims, validation settings, uncertainty practices, and translational boundaries. The synthesis indicates that molecular property prediction and relation prediction constitute the most methodologically developed areas, whereas pathway reasoning, cross-scale transfer, evidence-linked explanation, and decision-context evaluation remain less mature. Increasing graph breadth can expand the scope of computable relationships, but it also introduces semantic heterogeneity, provenance problems, missing relations, confounding, and greater validation requirements. The review therefore proposes a multiaxial interpretation organized by graph scale, pharmaceutical task, and evidence maturity. This framework is intended as a review-coding and reasoning device rather than a validated readiness scale. It separates benchmark capability from generalization, experimental confirmation, pharmaceutical usefulness, and routine implementation. The principal implication is that graph learning should be evaluated as a representation-dependent and claim-specific scientific instrument. Stronger therapeutic relevance will require realistic data partitions, explicit applicability domains, external and temporal validation, calibrated uncertainty, experimentally testable hypotheses, and evaluation within defined pharmaceutical decision contexts.</p>
      </abstract>
      <kwd-group>
                <kwd>Graph neural networks</kwd>
                <kwd>Molecular representations</kwd>
                <kwd>Biomedical knowledge graphs</kwd>
                <kwd>Drug discovery</kwd>
                <kwd>Computational pharmacology</kwd>
                <kwd>Explainable artificial intelligence</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>