Dataset Open Access

Supporting Information for the ActivityFinder publication

Emanuel S.R. Ehmki; Torben Gutermuth; Tobias Harren; Stefan Kurtz; Matthias Rarey


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    <subfield code="a">Torben Gutermuth</subfield>
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    <subfield code="a">&lt;p&gt;Three supporting data files for the Activityfinder publication are given here.&lt;br&gt;
Two are redundantly saved and also present in the journal article: the unwanted ligand list and the amino acid mapping used for the Activityfinder.&lt;br&gt;
Additionally, a database dump of the complete ActivityDB used for the publication is provided.&lt;/p&gt;</subfield>
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    <subfield code="a">Emanuel S.R. Ehmki</subfield>
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