Pairwise molecular similarities between DrugBank compounds

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posted on 2015-05-18, 22:46 authored by Daniel HimmelsteinDaniel Himmelstein, Leo BrueggemanLeo Brueggeman, Sergio BaranziniSergio Baranzini

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.

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drugbank fingerprints Extended Connectivity Fingerprints similarity Biochemistry Bioinformatics Cheminformatics

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CC BY 4.0

Pairwise molecular similarities between DrugBank compounds

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