<!DOCTYPE article PUBLIC "-//NLM//DTD JATS (Z39.96) Journal Archiving and Interchange DTD with MathML3 v1.3 20210610//EN" "JATS-archivearticle1-3-mathml3.dtd"><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"
  dtd-version="1.3" xml:lang="en" article-type="research-article">
  <?DTDIdentifier.IdentifierValue -//NLM//DTD JATS (Z39.96) Journal Publishing DTD v1.2 20190208//EN?>
  <?DTDIdentifier.IdentifierType public?>
  <?SourceDTD.DTDName JATS-journalpublishing1.dtd?>
  <?SourceDTD.Version 1.2?>
  <?ConverterInfo.XSLTName jats2jats3.xsl?>
  <?ConverterInfo.Version 1?>
  <?properties open_access?>
  <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-6865</article-id>
      <article-id pub-id-type="doi">10.51847/Bhyi6RjARa</article-id>
      <article-categories>
        <subj-group subj-group-type="heading">
          <subject>Original research</subject>
        </subj-group>
      </article-categories>
      <title-group>
        <article-title>Autonomous AI Agent for QSAR Modeling with Dataset Curation, Descriptor Selection, and Domain Assessment</article-title>
      </title-group>
                    <contrib-group>
                      <contrib contrib-type="author">
              <name>
                <surname>Hao</surname>
                <given-names>Chen</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                                            <xref rid="cor1" ref-type="corresp" />
                          </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Fang</surname>
                <given-names>Liu</given-names>
              </name>
                              <xref rid="aff1" ref-type="aff">1</xref>
                                        </contrib>
                      <contrib contrib-type="author">
              <name>
                <surname>Lin</surname>
                <given-names>Zhao</given-names>
              </name>
                              <xref rid="aff2" ref-type="aff">2</xref>
                                        </contrib>
                  </contrib-group>
                  <aff id="aff1">
            <label>1</label>Department of Drug Discovery Informatics, Faculty of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
          </aff>
                  <aff id="aff2">
            <label>2</label>Department of AI Pharmaceutical Systems, Faculty of Engineering, Nanjing University, Nanjing, 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="chen.hao@outlook.com">chen.hao@outlook.com</email>
                          </corresp>
          </author-notes>
                    <pub-date pub-type="epub">
        <day>28</day>
        <month>08</month>
        <year>2025</year>
      </pub-date>
      <volume>16</volume>
      <issue>4</issue>
      <fpage>11</fpage>
      <lpage>21</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>QSAR modeling is central to computational drug discovery because it links molecular structure to biological activity before synthesis or testing. However, the practical construction of a reliable QSAR model still depends on expert judgment across data preparation, feature design, validation, and interpretation. The QSAR workflow is difficult to reproduce because each stage can involve subjective choices about chemical standardization, activity normalization, descriptor filtering, model selection, and applicability domain definition. These choices can limit the routine use of QSAR by medicinal chemists who need rapid, transparent, and fit-for-purpose predictive models. An autonomous QSAR agent would accept raw chemical–biological data together with a target endpoint specification and then execute the full modeling workflow with minimal human intervention. The agent would produce a documented predictive model, a data-quality summary, and an applicability-domain assessment suitable for decision support. The proposed system would include a data-cleaning engine, a descriptor-calculation and feature-selection module, an AutoML-based model trainer, an applicability-domain assessor, and a natural-language reporting interface. These components would operate as a coordinated workflow rather than as disconnected scripts. Such an agent could reduce routine modeling burden, enforce best-practice checks automatically, and make QSAR workflows more accessible to non-specialists. Its most important contribution would not be replacing expert judgment, but making each modeling decision traceable, reviewable, and reproducible. An autonomous QSAR agent could democratize predictive modeling in drug discovery by shifting expert effort from repetitive implementation toward strategic interpretation. The concept represents an emerging AI direction in which cheminformatics tools become active workflow participants rather than passive software components.</p>
      </abstract>
      <kwd-group>
                <kwd>Autonomous AI agent</kwd>
                <kwd>QSAR</kwd>
                <kwd>Cheminformatics</kwd>
                <kwd>AutoML</kwd>
                <kwd>Dataset curation</kwd>
                <kwd>Descriptor selection</kwd>
              </kwd-group>
    </article-meta>
  </front>
</article>