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<p>This project will develop technologies to improve the integration of ligand and protein data for structure-based prediction
    of protein-ligand selectivity and polypharmacology.</p>

<p>The project will use
    <a href="http://www.knime.org">KNIME Analytics Platform</a> to integrate the different technologies and datasets.</p>

<p>To install
    <a href="https://www.knime.com/3d-e-chem-nodes-for-knime">3D-e-Chem KNIME nodes</a> use the
    <a href="https://www.knime.com/community">community contributions</a> software site.
</p>
<ul>
    {% if site.urls.project %}
    <li>
        <a href="{{ site.urls.project }}">
            <span class="octicon octicon-home"></span>
            <span class="octitext">Project homepage</span>
        </a>
    </li>
    {% endif %} {% if site.urls.organization %}
    <li>
        <a href="{{ site.urls.organization }}">
            <span class="octicon octicon-mark-github"></span>
            <span class="octitext">Github organization</span>
        </a>
    </li>
    {% endif %}
    <li>
        <a href="{{ 'news.html' | prepend: site.baseurl }}">
            <span class="octicon octicon-radio-tower"></span>
            <span class="octitext">News</span>
        </a>
    </li>
    <li>
        <a href="{{ 'team.html' | prepend: site.baseurl }}">
            <span class="octicon octicon-organization"></span>
            <span class="octitext">Team</span>
        </a>
    </li>
    <li>
        <a href="{{ '/#repositories' | prepend: site.baseurl }}">
            <span class="octicon octicon-repo"></span>
            <span class="octitext">Repositories</span>
        </a>
    </li>
    <li>
        <a href="{{ '/#publications' | prepend: site.baseurl }}">
            <span class="octicon octicon-book"></span>
            <span class="octitext">Publications</span>
        </a>
    </li>
    <li>
        <a href="{{ '/#data' | prepend: site.baseurl }}">
            <span class="octicon octicon-file-binary"></span>
            <span class="octitext">Data sets</span>
        </a>
    </li>
    <li>
        <a href="{{ '/#dissemination' | prepend: site.baseurl }}">
            <span class="octicon octicon-briefcase"></span>
            <span class="octitext">Dissemination</span>
        </a>
    </li>
</ul>

<p>3D-e-Chem partners and collaborators:</p>

<ul>
    <li>
        <a href="http://www.chem.vu.nl/en/research/division-of-medicinal-chemistry/">VU Medicinal Chemistry</a>
    </li>
    <li>
        <a href="http://www2.cmbi.ru.nl/">CMBI Radboud University</a>
    </li>
    <li>
        <a href="https://www.esciencecenter.nl/">Netherlands eScience Center</a>
    </li>
    <li>
        <a href="https://www.ku.dk/english/">University of Copenhagen</a>
    </li>
    <li>
        <a href="https://www.heptares.com/">Heptares Therapeutics</a>
    </li>
    <li>
        <a href="http://gpcrconsortium.org/">GPCR Consortium</a>
    </li>
    <li>
        <a href="http://gpcrdb.org/">GPCRdb</a>
    </li>
    <li>
        <a href="http://www.oncornet.eu/">ONCORNET</a>
    </li>
</ul>

{% include latestnews.html %}
<p></p>

{% include repositories.html %}

<p></p>
{% include publications.html %}

<p></p>
<h2>
    <a name="data"></a>
    <span class="mega-octicon octicon-file-binary"></span>
    <span class="octitext">Data sets</span>
</h2>

<ul>
    <li> Vass, Marton, Podlewska, Sabina, Kooistra, Albert, Kuhne, Sebastiaan, Racz, Anita, Leurs, Rob, de Esch, Iwan, Bojarski,
        Andrzej, de Graaf, Chris. (2016). Aminergic G protein-coupled receptor (GPCR) mutation data set. Zenodo.
        <a href="http://doi.org/10.5281/zenodo.58104">http://doi.org/10.5281/zenodo.58104</a>
    </li>
    <li> Arimont, Marta, Sun, Shanliang, Vass, Marton, Smit, Martine, Leurs, Rob, de Esch, Iwan, de Graaf, Chris. (2016). Chemokine
        G protein-coupled receptor (GPCR) mutation data set. Zenodo.
        <a href="http://doi.org/10.5281/zenodo.58160">http://doi.org/10.5281/zenodo.58160</a>
    </li>
</ul>

<p></p>
<h2>
    <a name="dissemination"></a>
    <span class="mega-octicon octicon-briefcase"></span>
    <span class="octitext">Dissemination</span>
</h2>

<h3>Tutorials</h3>

<ul>
    <li>
        <a href="https://www.gitbook.com/book/3d-e-chem/tutorial/details">3D-e-Chem KNIME Nodes for Integrated Structural Cheminformatics Analyses and Computer-Aided Drug Discovery</a>
    </li>
</ul>

<h3>Posters</h3>
<ul>
    <li>Verhoeven, Stefan, Vass, Marton, de Esch, Iwan, Leurs, Rob, Lusher, Scott, Vriend, Gerrit, Ritschel, Tina, de Graaf,
        Chris, McGuire, Ross. (2016). 3D-e-Chem VM: Cheminformatics Research Infrastructure in a Downloadable Virtual Machine.
        Zenodo.
        <a href="http://doi.org/10.5281/zenodo.47208">http://doi.org/10.5281/zenodo.47208</a>
    </li>
    <li>Vass, Marton, Verhoeven, Stefan, McGuire, Ross, Kooistra, Albert J., Ridder, Lars, Ritschel, Tina, de Esch, Iwan, Leurs,
        Rob, Vriend, Gerrit, de Graaf, Chris. (2016). 3D-e-Chem-VM: Cheminformatics Toolbox in a freely available Virtual
        Machine. Zenodo.
        <a href="http://doi.org/10.5281/zenodo.161567">http://doi.org/10.5281/zenodo.161567</a>
    </li>
</ul>

<h2>
    <a name="Links"></a>
    <span class="mega-octicon octicon-link-external"></span>
    <span class="octitext">Links</span>
</h2>

<ul>
    <li>
        <a href="http://klifs.vu-compmedchem.nl">Kinase-Ligand Interaction Fingerprint and Structures database</a>
    </li>
    <li>
        <a href="http://pdestrian.vu-compmedchem.nl">PhosphoDiEsterase Structure and ligand Interaction Annotated database</a>
    </li>
</ul>