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</div> <div id=“footer”> <h1>Read across toxicity predictions with nano-lazar</h1>

</div> </div> <div class=“presentation”> <div class=“slide” id=“slide0”> <h1 class=“title”>Read across toxicity predictions with nano-lazar</h1>

<p class=“center”>Christoph Helma, Denis Gebele, Micha Rautenberg</p> <p class=“center”>in silico toxicology gmbh</p> <img alt=“” class=“center align-center” src=“” />

</div> <div class=“slide” id=“requirements-for-nanoparticle-read-across”> <h1>Requirements for nanoparticle read-across</h1> <ul class=“incremental simple”> <li>Nanoparticle characterisation</li> <li>Toxicity measurements</li> </ul> </div> <div class=“slide” id=“enanomapper-particle-characterisation”> <h1>eNanoMapper particle characterisation</h1> <ul class=“incremental simple”> <li>Nanoparticles imported: 464</li> <li>Nanoparticles with particle characterisation: 394</li> <li>Nanoparticles with toxicity data: 167</li> <li>Nanoparticles with toxicity data and particle characterisation: 160</li> </ul> </div> <div class=“slide” id=“enanomapper-toxicity-endpoints”> <h1>eNanoMapper toxicity endpoints</h1> <ul class=“incremental simple”> <li>Toxicity endpoints: 41</li> <li>Toxicity endpoints with more than one measurement value: 22</li> <li>Toxicity endpoints with more than 10 measurements: 2</li> </ul> </div> <div class=“slide” id=“selected-data”> <h1>Selected data</h1> <p>Protein corona dataset Au particles (105 particles) Toxicity endpoint: Net cell association (A549 cell line)</p> </div> <div class=“slide” id=“read-across-procedure”> <h1>Read across procedure</h1> <ul class=“incremental simple”> <li>Identify relevant properties (statistically significant correlation with toxicity: 14 from 30 properties)</li> <li>Calculate similarities (weighted cosine similarity with correlation coefficients as weights)</li> <li>Identify neighbors (particles with similarity &gt; 0.95)</li> <li>Calculate prediction (weighted average from neighbors with similarities as weights)</li> </ul> <p class=“incremental”>Algorithms for feature selection, similarity calculation and predictions may change in the future.</p> </div> <div class=“slide” id=“future-development-i”> <h1>Future development (I)</h1> <ul class=“simple”> <li>Validation of predictions</li> <li>Applicability domain/reliability of predictions</li> <li>Accuracy improvements:<ul> <li>additional data</li> <li>feature selection</li> <li>similarity calculation</li> <li>predictions (local regression models)</li> </ul> </li> </ul> </div> <div class=“slide” id=“id1”> <h1>Future development (I)</h1> <ul class=“simple”> <li>Usability improvements:<ul> <li>additional data (extension of applicability domain, additional endpoints and chemistries)</li> <li>inclusion of ontologies</li> <li>inclusion of protein corona characterisation?</li> <li>particle characterisation without experimental data<ul> <li>descriptor calculation from core and coating chemistries</li> <li>ontological descriptors</li> </ul> </li> </ul> </li> </ul> </div> <div class=“slide” id=“nano-lazar”> <h1>nano-lazar</h1> <table class=“docutils field-list” frame=“void” rules=“none”> <col class=“field-name” /> <col class=“field-body” /> <tbody valign=“top”> <tr class=“field”><th class=“field-name”>Webinterface:</th><td class=“field-body”><a class=“reference external” href=“https://nano-lazar.in-silico.ch/predictnano-lazar.in-silico.ch/predict”>https://nano-lazar.in-silico.ch/predict> </tr> <tr class=“field”><th class=“field-name”>Presentation:</th><td class=“field-body”><a class=“reference external” href=“https://nano-lazar.in-silico.ch/enm-workshop.htmlnano-lazar.in-silico.ch/enm-workshop.html”>https://nano-lazar.in-silico.ch/enm-workshop.html> </tr> <tr class=“field”><th class=“field-name”>Source code:</th><td class=“field-body”><a class=“reference external” href=“https://github.com/enanomapper/nano-lazargithub.com/enanomapper/nano-lazar”>https://github.com/enanomapper/nano-lazar> </tr> <tr class=“field”><th class=“field-name”>Issues:</th><td class=“field-body”><a class=“reference external” href=“https://github.com/enanomapper/nano-lazar/issuesgithub.com/enanomapper/nano-lazar/issues”>https://github.com/enanomapper/nano-lazar/issues> </tr> </tbody> </table> <p>Your comments, ideas, recommendations?</p> </div> </div> </body> </html>