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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-6841</article-id>
      <article-id pub-id-type="doi">10.51847/wjd2ftal6W</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Machine Learning for ADMET Prediction: A Systematic Review of Models and Validation</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Hernandez</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>Vega</surname>
                <given-names>Carlos</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of AI in Pharmaceutical Sciences, Faculty of Pharmacy, University of Valencia, Valencia, Spain.
          </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.hernandez@gmail.com">maria.hernandez@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>5</fpage>
      <lpage>14</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>Poor pharmacokinetic behavior and toxicity remain major contributors to compound attrition in drug discovery, prompting rapid expansion of machine learning approaches for ADMET prediction as organizations seek earlier and more reliable risk assessment before costly experimental stages. This systematic review evaluates machine learning models for ADMET prediction published between 2017 and 2024, focusing on model types, endpoint coverage, molecular representations, validation practices, and evidence of translational readiness. A PRISMA 2020-compliant search strategy was applied to PubMed, Scopus, IEEE Xplore, and Web of Science, with records screened by two reviewers and eligible studies synthesized narratively according to ADMET endpoint and validation approach. The literature demonstrates a growing body of work across absorption, metabolism, and toxicity endpoints, with toxicity prediction and web-based ADMET platforms particularly prominent. Most studies relied on internal validation, while external, temporal, scaffold-based, and prospective validation were reported less consistently. Overall, machine learning for ADMET prediction has reached technical maturity in several endpoint areas, yet its translation into drug discovery practice remains limited by inconsistent validation standards, highlighting the need for better benchmarks, clearer applicability-domain reporting, and prospective evaluation.</p>
      </abstract>
      <kwd-group>
                <kwd>ADMET prediction</kwd>
                <kwd>Machine learning</kwd>
                <kwd>Deep learning</kwd>
                <kwd>Pharmacokinetics</kwd>
                <kwd>Toxicity</kwd>
                <kwd>Applicability domain</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>