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  <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-6840</article-id>
      <article-id pub-id-type="doi">10.51847/VepyukPdnR</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Graph Neural Networks for Kinase–Inhibitor Affinity Prediction Using Docking Scores and Binding-Site Features</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Turner</surname>
                <given-names>Michael</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Nguyen</surname>
                <given-names>Sophia</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Clark</surname>
                <given-names>David</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Wilson</surname>
                <given-names>Emma</given-names>
              </name>
                              <xref rid="aff3" ref-type="aff">3</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of Computational Pharmaceutical Sciences, Faculty of Pharmacy, School of Biomedical Sciences, University of Glasgow, Glasgow, United Kingdom.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of Artificial Intelligence in Drug Discovery, Faculty of Pharmaceutical Sciences, National University of Singapore, Singapore.
          </aff>
                  <aff id="aff3">
            <label>3</label>Department of Pharmaceutical Data Analytics, Faculty of Medicine and Health, University of Sydney, Sydney, Australia.
          </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="sophia.nguyen@gmail.com">sophia.nguyen@gmail.com</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>12</month>
        <year>2024</year>
      </pub-date>
      <volume>15</volume>
      <issue>6</issue>
      <fpage>15</fpage>
      <lpage>23</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>Kinases are major therapeutic targets, yet accurately predicting true inhibitor binding affinity remains a significant challenge. While molecular docking is useful for generating binding poses, docking scores alone often fail to capture the full complexity of kinase–inhibitor recognition. Current predictive models frequently overlook the spatial graph of the protein–ligand interface and the physicochemical characteristics of the binding site, limiting their effectiveness in compound ranking and reasoning about kinase selectivity. To address these limitations, this article proposes a graph neural network model that integrates kinase–inhibitor complex structures, docking-derived scores, and binding-site descriptors, aiming to provide an interpretable framework for affinity prediction that conceptually surpasses docking-only and ligand-only approaches. The model represents ligand atoms and kinase binding-site residues as graph nodes, with spatial contacts and docking-derived interaction terms encoded as edges, while pocket descriptors are incorporated as residue-level or graph-level features to convey local chemical context. This design enables the model to learn interaction patterns beyond what a single docking score can capture and to identify residues and ligand substructures that contribute most strongly to predicted affinity. By combining structure-based scoring with interpretable deep learning, a docking-informed graph neural network has the potential to advance kinase drug discovery, provided it is rigorously evaluated using kinase-specific benchmarks and prospective validation strategies.</p>
      </abstract>
      <kwd-group>
                <kwd>Graph neural networks</kwd>
                <kwd>Kinase inhibitors</kwd>
                <kwd>Binding affinity prediction</kwd>
                <kwd>Molecular docking</kwd>
                <kwd>Binding-site features</kwd>
                <kwd>Virtual screening</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>