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