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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-6842</article-id>
      <article-id pub-id-type="doi">10.51847/ECnRcM8N3p</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 Oral Bioavailability Prediction Using Molecular, Permeability, Metabolism, and Formulation Features</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Chen</surname>
                <given-names>Wei</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Zhang</surname>
                <given-names>Li</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of AI-Based Pharmaceutical Engineering, Faculty of Pharmacy, School of Pharmaceutical Sciences, Peking University, Beijing, China.
          </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="wei.chen@outlook.com">wei.chen@outlook.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>24</fpage>
      <lpage>34</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>Oral bioavailability is a key determinant of whether a drug candidate can be developed as a practical oral medicine. It reflects the combined influence of molecular structure, intestinal permeability, metabolic extraction, and formulation-dependent release or solubilization. Many prediction approaches rely on simplified molecular rules or isolated in vitro measurements. Such approaches may overlook the multi-modal data streams routinely generated during discovery and development, including permeability assays, metabolic stability studies, and formulation attributes. The objective of this predictive modeling article is to define a machine learning framework for estimating oral bioavailability from molecular, permeability, metabolism, and formulation features. The model is intended to support early ranking of compounds and formulation strategies rather than replace definitive pharmacokinetic studies. A gradient-boosted tree model would be trained on curated oral bioavailability measurements linked to chemical structures, in vitro permeability values, intrinsic clearance estimates, and formulation descriptors. Feature engineering would convert heterogeneous experimental and categorical information into a harmonized input vector suitable for interpretable prediction.
Conceptually, the model could predict oral bioavailability by learning non-linear relationships among molecular descriptors, epithelial transport surrogates, metabolic liability, and formulation class. It would also be expected to generate interpretable feature-attribution patterns and uncertainty estimates for risk-based decision making. A holistic, data-driven bioavailability model could accelerate candidate selection and formulation design in early drug development. Its greatest value would lie in integrating routinely available evidence into a single transparent prediction workflow.</p>
      </abstract>
      <kwd-group>
                <kwd>Oral bioavailability</kwd>
                <kwd>Machine learning</kwd>
                <kwd>ADME</kwd>
                <kwd>Permeability</kwd>
                <kwd>Intrinsic clearance</kwd>
                <kwd>Formulation</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>