Pairwise molecular similarities between DrugBank compounds
Daniel Himmelstein
Leo Brueggeman
Sergio Baranzini
10.6084/m9.figshare.1418386.v1
https://figshare.com/articles/dataset/Pairwise_molecular_similarities_between_DrugBank_compounds/1418386
<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>
2015-05-18 22:46:47
drugbank
fingerprints
Extended Connectivity Fingerprints
similarity
Biochemistry
Bioinformatics
Cheminformatics