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<h1 id="firstHeading" class="firstHeading mw-first-heading"><span class="mw-page-title-main">PubChem</span></h1>
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<p><b>PubChem</b> ist eine freie <a href="Datenbank" title="Datenbank">Datenbank</a> <a href="Chemische_Verbindung" title="Chemische Verbindung">chemischer Verbindungen</a>.<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> PubChem wird unterhalten vom nationalen Zentrum für Biotechnologische Information der USA (<a href="National_Center_for_Biotechnology_Information" title="National Center for Biotechnology Information">National Center for Biotechnology Information</a>, NCBI), einem Bestandteil der nationalen medizinischen Bibliothek der USA (<a href="National_Library_of_Medicine" class="mw-redirect" title="National Library of Medicine">United States National Library of Medicine</a>, NLM), die Teil des nationalen Instituts für Gesundheit der USA (<a href="National_Institutes_of_Health" title="National Institutes of Health">National Institutes of Health</a>, NIH) ist.
</p><p>PubChem ist mit den anderen Datenbanken des <a href="Entrez" class="mw-redirect" title="Entrez">Entrez</a>-Portals wie z. B. <a href="PubMed" title="PubMed">PubMed</a> verlinkt. Neben den üblichen Merkmalen zur Textsuche bietet PubChem eine Struktur- und Substruktursuche auf Basis von gezeichneten Strukturformeln an. Alternativ kann eine Struktur auch über eine Datei eingelesen werden.
</p>
<div class="mw-heading mw-heading2"><h2 id="Geschichte">Geschichte</h2></div>
<p>Im Jahr 2004 war die erste Veröffentlichung der Datenbank, d. h. der Beginn von PubChem.<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup>
</p>
<div class="mw-heading mw-heading2"><h2 id="Datensätze"><span id="Datens.C3.A4tze"></span>Datensätze</h2></div>
<p>Es sind 824 Datenquellen (Stand 2021) an PubChem angeschlossen.<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup>
</p><p>Die folgenden Datensätze werden durch PubChem abgebildet (Stand 2021):<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-6" class="reference"><a href="#cite_note-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup>
</p>
<table class="wikitable">
<tbody><tr>
<th>Kollektion<sup id="cite_ref-7" class="reference"><a href="#cite_note-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup>
</th>
<th>Einträge
</th>
<th>Original-Beschreibung (englisch)
</th>
<th>zu Deutsch (<a href="Google_Translate" class="mw-redirect" title="Google Translate">Google Translate</a>)
</th></tr>
<tr>
<td>Compounds
</td>
<td>110.953.228
</td>
<td>Unique chemical structures extracted from contributed PubChem Substance records
</td>
<td>Einzigartige chemische Strukturen, die aus beigesteuerten PubChem-Substance-Datensätzen extrahiert wurden
</td></tr>
<tr>
<td>Substances
</td>
<td>276.898.579
</td>
<td>Information about chemical entities provided by PubChem contributors
</td>
<td>Von PubChem-Mitwirkenden bereitgestellte Informationen zu chemischen Stoffen
</td></tr>
<tr>
<td>BioAssays
</td>
<td>1.391.562
</td>
<td>Biological experiments provided by PubChem contributors
</td>
<td>Biologische Experimente von PubChem-Mitwirkenden
</td></tr>
<tr>
<td>Bioactivities
</td>
<td>292.633.795
</td>
<td>Biological activity data points reported in PubChem BioAssays
</td>
<td>In PubChem BioAssays gemeldete Datenpunkte zur biologischen Aktivität
</td></tr>
<tr>
<td>Genes
</td>
<td>103.715
</td>
<td>Gene targets tested in PubChem BioAssays and those involved in PubChem Pathways
</td>
<td>In PubChem BioAssays (<a href="Bioassay" title="Bioassay">Bioaktivitätstests</a>) getestete Gen-Targets und solche, die an PubChem Pathways beteiligt sind
</td></tr>
<tr>
<td>Proteins
</td>
<td>96.561
</td>
<td>Protein targets tested in PubChem BioAssays and those involved in PubChem Pathways
</td>
<td>In PubChem BioAssays getestete Protein-Targets und solche, die an PubChem Pathways beteiligt sind
</td></tr>
<tr>
<td>Taxonomy
</td>
<td>531.241
</td>
<td>Organisms of targets tested in PubChem BioAssays and those involved in PubChem Pathways
</td>
<td>In PubChem BioAssays getestete Zielorganismen und solche, die an PubChem Pathways beteiligt sind
</td></tr>
<tr>
<td>Pathways
</td>
<td>238.597
</td>
<td>Interactions between chemicals, genes, and proteins
</td>
<td>Wechselwirkungen zwischen Chemikalien, Genen und Proteinen
</td></tr>
<tr>
<td>Literature
</td>
<td>33.276.936
</td>
<td>Scientific publications with links in PubChem
</td>
<td>Wissenschaftliche Publikationen mit Links in PubChem
</td></tr>
<tr>
<td>Patents
</td>
<td>28.543.965
</td>
<td>Patents with links in PubChem
</td>
<td>Patente mit Links in PubChem
</td></tr></tbody></table>
<div class="mw-heading mw-heading2"><h2 id="Zitation">Zitation</h2></div>
<p>Die gewünschte Zitation der Datenbank ist wie folgt:<sup id="cite_ref-8" class="reference"><a href="#cite_note-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup>
</p>
<div class="mw-highlight mw-highlight-lang-bibtex mw-content-ltr" dir="ltr"><pre><span></span><span class="c">Kim S, Chen J, Cheng T, Gindulyte A, He J, He S, Li Q, Shoemaker BA, Thiessen PA, Yu B, Zaslavsky L, Zhang J, Bolton EE. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2021 Jan 8; 49(D1):D1388–D1395. doi:10.1093/nar/gkaa971.</span>
<span class="c">[PubMed PMID 33151290] [PubMed Central PMCID: PMC7778930] [Free Full Text]</span>
</pre></div>
<p>Eine Detailbeschreibung und weitere Beispiele können dem Handbuch entnommen werden.<sup id="cite_ref-9" class="reference"><a href="#cite_note-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup>
</p>
<div class="mw-heading mw-heading2"><h2 id="Literatur">Literatur</h2></div>
<ul><li>S. Kim, P. A. Thiessen, T. Cheng u. a.: <i>Literature information in PubChem: associations between PubChem records and scientific articles.</i> In: <i>J Cheminform.</i> Band 8, 2016, S. 32. <a href="https://doi.org/10.1186/s13321-016-0142-6" class="extiw external" title="doi:10.1186/s13321-016-0142-6">doi:10.1186/s13321-016-0142-6</a></li>
<li><i>PubChem.</i> In: <i>Encyclopedia of Genetics, Genomics, Proteomics and Informatics.</i> Springer, Dordrecht 2008. <a href="https://doi.org/10.1007/978-1-4020-6754-9_13806" class="extiw external" title="doi:10.1007/978-1-4020-6754-9 13806">doi:10.1007/978-1-4020-6754-9_13806</a></li>
<li>P. M. Selzer, R. J. Marhöfer, O. Koch: <i>Biologische Datenbanken.</i> In: <i>Angewandte Bioinformatik.</i> Springer Spektrum, Berlin/Heidelberg 2018. <a href="https://doi.org/10.1007/978-3-662-54135-7_2" class="extiw external" title="doi:10.1007/978-3-662-54135-7 2">doi:10.1007/978-3-662-54135-7_2</a></li></ul>
<div class="mw-heading mw-heading2"><h2 id="Siehe_auch">Siehe auch</h2></div>
<ul><li><a href="ChemIDplus" title="ChemIDplus">ChemIDplus</a></li>
<li><a href="ChemSpider" title="ChemSpider">ChemSpider</a></li></ul>
<div class="mw-heading mw-heading2"><h2 id="Weblinks">Weblinks</h2></div>
<ul><li><a rel="nofollow" class="external text" href="http://pubchem.ncbi.nlm.nih.gov/">PubChem Webseite</a></li>
<li><a rel="nofollow" class="external text" href="https://pubchemblog.ncbi.nlm.nih.gov/">PubChem Blog</a> (seit 2013)</li>
<li><a rel="nofollow" class="external text" href="http://pubchem.ncbi.nlm.nih.gov/help.html">Hilfeseite bei PubChem</a> (Handbuch)</li>
<li><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/downloads">Informationen zum Download</a></li>
<li><a rel="nofollow" class="external text" href="https://www.youtube.com/watch?v=-eNxsNd8sC4">NCBI Minute: PubChem, a Source of Laboratory Chemical Safety Information</a> (YouTube; 21 Min.)</li></ul>
<div class="mw-heading mw-heading2"><h2 id="Einzelnachweise">Einzelnachweise</h2></div>
<ol class="references">
<li id="cite_note-1"><span class="mw-cite-backlink"><a href="#cite_ref-1">↑</a></span> <span class="reference-text"><cite style="font-style:italic">DATABASE: Small-Molecule Central</cite>. In: <cite style="font-style:italic">Science</cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>306</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>5697</span>, 29. Oktober 2004, <span style="white-space:nowrap">S.<span style="display:inline-block;width:.2em"> </span>787–787</span>, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1126/science.306.5697.787a">10.1126/science.306.5697.787a</a></span>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:PubChem&rft.atitle=DATABASE%3A+Small-Molecule+Central&rft.date=2004-10-29&rft.doi=10.1126%2Fscience.306.5697.787a&rft.genre=journal&rft.issue=5697&rft.jtitle=Science&rft.pages=787-787&rft.volume=306" style="display:none"> </span></span>
</li>
<li id="cite_note-2"><span class="mw-cite-backlink"><a href="#cite_ref-2">↑</a></span> <span class="reference-text">Sunghwan Kim: <cite style="font-style:italic">Exploring Chemical Information in PubChem</cite>. In: <cite style="font-style:italic">Current Protocols</cite>. <span style="white-space:nowrap">Band<span style="display:inline-block;width:.2em"> </span>1</span>, <span style="white-space:nowrap">Nr.<span style="display:inline-block;width:.2em"> </span>8</span>, August 2021, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<span class="uri-handle" style="white-space:nowrap"><a rel="nofollow" class="external text" href="https://doi.org/10.1002/cpz1.217">10.1002/cpz1.217</a></span>, <a class="external mw-magiclink-pmid" rel="nofollow" href="https://www.ncbi.nlm.nih.gov/pubmed/34370395?dopt=Abstract">PMID 34370395</a>, <a rel="nofollow" class="external text" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8363119/">PMC 8363119</a> (freier Volltext).<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:PubChem&rft.atitle=Exploring+Chemical+Information+in+PubChem&rft.au=Sunghwan+Kim&rft.date=2021-08&rft.doi=10.1002%2Fcpz1.217&rft.genre=journal&rft.issue=8&rft.jtitle=Current+Protocols&rft.pmc=8363119&rft.pmid=34370395&rft.volume=1" style="display:none"> </span></span>
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<li id="cite_note-3"><span class="mw-cite-backlink"><a href="#cite_ref-3">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/news"><i>News.</i></a> 16. September 2004,<span class="Abrufdatum"> abgerufen am 16. November 2021</span> (englisch).</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=News&rft.description=News&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fnews&rft.language=en"> </span></span>
</li>
<li id="cite_note-4"><span class="mw-cite-backlink"><a href="#cite_ref-4">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchem.ncbi.nlm.nih.gov/sources"><i>Data Sources - PubChem.</i></a><span class="Abrufdatum"> Abgerufen am 15. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=Data+Sources+-+PubChem&rft.description=Data+Sources+-+PubChem&rft.identifier=https%3A%2F%2Fpubchem.ncbi.nlm.nih.gov%2Fsources"> </span></span>
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<li id="cite_note-5"><span class="mw-cite-backlink"><a href="#cite_ref-5">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/statistics"><i>PubChem Statistics.</i></a><span class="Abrufdatum"> Abgerufen am 15. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=PubChem+Statistics&rft.description=PubChem+Statistics&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fstatistics"> </span></span>
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<li id="cite_note-6"><span class="mw-cite-backlink"><a href="#cite_ref-6">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/data-organization"><i>Data Organization.</i></a><span class="Abrufdatum"> Abgerufen am 15. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=Data+Organization&rft.description=Data+Organization&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fdata-organization"> </span></span>
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<li id="cite_note-7"><span class="mw-cite-backlink"><a href="#cite_ref-7">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/what-s-in-pubchem"><i>What's in PubChem?</i></a><span class="Abrufdatum"> Abgerufen am 16. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=What%27s+in+PubChem%3F&rft.description=What%27s+in+PubChem%3F&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fwhat-s-in-pubchem"> </span></span>
</li>
<li id="cite_note-8"><span class="mw-cite-backlink"><a href="#cite_ref-8">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/publications"><i>Publications.</i></a><span class="Abrufdatum"> Abgerufen am 15. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=Publications&rft.description=Publications&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fpublications"> </span></span>
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<li id="cite_note-9"><span class="mw-cite-backlink"><a href="#cite_ref-9">↑</a></span> <span class="reference-text"><span class="cite"><a rel="nofollow" class="external text" href="https://pubchemdocs.ncbi.nlm.nih.gov/citation-guidelines"><i>Citation Guidelines.</i></a><span class="Abrufdatum"> Abgerufen am 16. November 2021</span>.</span><span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3APubChem&rft.title=Citation+Guidelines&rft.description=Citation+Guidelines&rft.identifier=https%3A%2F%2Fpubchemdocs.ncbi.nlm.nih.gov%2Fcitation-guidelines"> </span></span>
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