Traditional approaches to drug development are costly and involve high risks. The drug repurposing approach can be a valuable alternative to traditional approaches and has therefore received considera
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
aLibrary; bNumber of tautomers; cMolecular weight; dLogarithm of n-octanol/water partition coefficient; eNumber of hydrogen bond acceptors; fNumber of hydrogen bond donors; gNumber of rotatable single
