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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-6904</article-id>
      <article-id pub-id-type="doi">10.51847/ZtQfYMQ1GC</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>AI for Pharmacokinetic and Pharmacodynamic Modeling: A Mixed-Methods Review</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Rahman</surname>
                <given-names>Hassan</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Mahmood</surname>
                <given-names>Tariq</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Raza</surname>
                <given-names>Ali</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of AI-Based Pharmaceutical Engineering, Faculty of Pharmacy, University of Karachi, Karachi, Pakistan.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of Computational Drug Analytics, Faculty of Engineering, National University of Sciences and Technology, Islamabad, Pakistan.
          </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="hassan.rahman@gmail.com">hassan.rahman@gmail.com</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>06</month>
        <year>2026</year>
      </pub-date>
      <volume>17</volume>
      <issue>3</issue>
      <fpage>53</fpage>
      <lpage>62</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 (AI) methods are increasingly transforming traditional pharmacokinetic (PK) and pharmacodynamic (PD) modeling, offering scientifically promising but clinically debated alternatives to established approaches such as population PK, nonlinear mixed-effects, and physiologically based PK (PBPK) models. This mixed-methods review synthesized both quantitative performance data and qualitative perspectives on AI in PK/PD modeling, encompassing neural network methods, Bayesian approaches, population PK/PD modeling, PBPK integration, and clinical translation. Using a convergent segregated mixed-methods design, the review integrated comparative model performance evidence with insights into implementation barriers and enablers, employing narrative weaving to link predictive accuracy with themes of interpretability, regulatory considerations, and workflow readiness. Quantitative findings indicated that neural network approaches often matched or outperformed traditional PK predictions in richly sampled datasets, while qualitative analyses highlighted that uncertainty quantification, explainability, clinical workflow integration, and prospective validation remain key challenges to adoption. Overall, AI is not replacing pharmacometrics but is expanding its methodological frontiers, with hybrid integration of neural, Bayesian, population, and mechanistic approaches—underpinned by rigorous clinical validation—emerging as the most promising path forward.</p>
      </abstract>
      <kwd-group>
                <kwd>Pharmacokinetics</kwd>
                <kwd>Pharmacodynamics</kwd>
                <kwd>Artificial intelligence</kwd>
                <kwd>Machine learning</kwd>
                <kwd>Bayesian modeling</kwd>
                <kwd>Population pharmacokinetics</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>