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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-6857</article-id>
      <article-id pub-id-type="doi">10.51847/rcSMQ7wfn7</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Multitask Deep Learning for Solubility, Permeability, Protein Binding, and Clearance Prediction</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Larsson</surname>
                <given-names>Sven</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Johansson</surname>
                <given-names>Erik</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Nilsson</surname>
                <given-names>Anna</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of Pharmaceutical Informatics, Faculty of Medicine, Karolinska Institute, Stockholm, Sweden.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of AI Drug Engineering, Faculty of Pharmacy, 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="sven.larsson@gmail.com">sven.larsson@gmail.com</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>10</month>
        <year>2025</year>
      </pub-date>
      <volume>16</volume>
      <issue>5</issue>
      <fpage>1</fpage>
      <lpage>9</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>Solubility, permeability, protein binding, and clearance together define the ADME profile of a drug candidate. These endpoints are often predicted by separate models, even though they depend on overlapping chemical determinants. Single-task ADME models do not fully exploit the information contained in correlated endpoints. They can also produce fragmented molecular profiles that are difficult to reconcile during lead optimization. This article describes a multitask deep neural network that learns a common molecular representation and simultaneously predicts aqueous solubility, membrane permeability, plasma protein binding, and metabolic clearance. Each output is paired with a task-specific uncertainty estimate to support model-informed decision-making. A molecular graph encoder, such as a graph attention network or graph isomorphism network, produces a shared fixed-length. embedding for each compound. Four task-specific prediction heads map this representation to solubility, permeability, fraction unbound, and clearance outputs using heteroscedastic uncertainty-weighted learning.
Conceptually, the multitask model would be expected to improve information sharing across related ADME endpoints relative to equivalent single-task models. It could provide a coherent ADME profile from one molecular input without requiring separate model calls for each endpoint. A multitask approach to ADME prediction could simplify early pharmacokinetic screening by unifying several core developability endpoints in a single model. Such a framework would be especially useful for multi-parameter optimization, uncertainty-aware compound triage, and prospective medicinal chemistry design.</p>
      </abstract>
      <kwd-group>
                <kwd>Multitask deep learning</kwd>
                <kwd>ADME prediction</kwd>
                <kwd>Solubility</kwd>
                <kwd>Permeability</kwd>
                <kwd>Protein binding</kwd>
                <kwd>Clearance</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>