<!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-6994</article-id>
      <article-id pub-id-type="doi">10.51847/gQ4z9weufP</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Artificial Intelligence for Drug Repurposing Across Molecular and Clinical Evidence: A Scoping Review of Knowledge Graphs, Transcriptomic Signatures, Real-World Data, and Translational Validation Pathways</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Lopez</surname>
                <given-names>Maria</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>David</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Haddad</surname>
                <given-names>Omar</given-names>
              </name>
                              <xref rid="aff3" ref-type="aff">3</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Johansson</surname>
                <given-names>Lisa</given-names>
              </name>
                              <xref rid="aff4" ref-type="aff">4</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of Drug Repurposing and AI-Based Discovery, IE University, Madrid, Spain.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of Pharmaceutical Data Science and Real-World Evidence, University of Auckland, Auckland, New Zealand.
          </aff>
                  <aff id="aff3">
            <label>3</label>Department of Computational Drug Repurposing and Knowledge Graphs, University of Jordan, Amman, Jordan.
          </aff>
                  <aff id="aff4">
            <label>4</label>Department of Pharmaceutical Bioinformatics and Translational Medicine, Lund University, Lund, Sweden.
          </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="maria.lopez@ie.edu">maria.lopez@ie.edu</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>10</month>
        <year>2026</year>
      </pub-date>
      <volume>17</volume>
      <issue>5</issue>
      <fpage>112</fpage>
      <lpage>120</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>Artificial intelligence has expanded drug repurposing from similarity-based candidate searches toward heterogeneous systems that combine molecular networks, transcriptomic states, genetics, biomedical knowledge graphs, clinical records, and other real-world data. The resulting literature is difficult to interpret because computational prediction, mechanistic plausibility, experimental confirmation, and patient-level validation represent different forms of evidence but are often discussed under the same language of “validation.” This scoping review maps how AI-enabled drug-repurposing studies construct and connect these evidence forms and examines where translation strengthens, remains conditional, or stops. A reproducible search and screening process identified 37 eligible evidence units from 2018–2026. Evidence was mapped by dominant data modality, computational method, repurposing objective, biomedical scale, and validation stage rather than pooled across incomparable performance measures. Knowledge-graph and network approaches formed a substantial part of the mapped literature, while transcriptomic and increasingly single-cell methods provided context-specific disease-state representations. Multimodal studies linked some of these molecular representations to genetics or patient data, whereas real-world evidence supported both hypothesis generation and post-nomination evaluation. Only a subset of computational programmes traversed more than one validation setting. The evidence therefore supports viewing AI drug repurposing as a set of heterogeneous translational pathways rather than a single prediction task. Progress depends less on maximizing an isolated model score than on establishing whether successive evidence sources provide sufficiently independent, biologically relevant, and clinically interpretable support for the proposed new use.</p>
      </abstract>
      <kwd-group>
                <kwd>Artificial intelligence</kwd>
                <kwd>Drug repurposing</kwd>
                <kwd>Knowledge graphs</kwd>
                <kwd>Transcriptomics</kwd>
                <kwd>Real-world data</kwd>
                <kwd>Translational validation</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>
