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Pairwise molecular similarities between DrugBank compounds

By Daniel Himmelstein (523637), Leo Brueggeman (740571) and Sergio Baranzini (524252)

Abstract

<p>Molecular similarities were calculated between pairs of DrugBank compounds using structures from the DrugBank SDF download. First, a Morgan (circular) fingerprint with radius 2 was calculated for each compound. Dice coefficients were used to quantify fingerprint similarity.</p

Topics: Biochemistry, Bioinformatics, Cheminformatics, drugbank, fingerprints, Extended Connectivity Fingerprints, similarity
Year: 2015
DOI identifier: 10.6084/m9.figshare.1418386.v1
OAI identifier: oai:figshare.com:article/1418386
Provided by: FigShare
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