Metabolite Similarity & Dirty Compounds

Edit 10/9/14 – Updated statistics for the 1024 bit fingerprints There’s been some discussion about a paper by O’Hagan et al that have proposed a Rule of 0.5 that states that 90% of approved drugs exhibit a Tanimoto similarity > 0.5 to one or more human metabolites. Their analysis is based on metabolites listed in […]

PAINS Substructure Filters as SMARTS

Sometime back Baell et al published an interesting paper describing a set of substructure filters to identify compounds that are promiscuous in high throughput biochemical screens. They termed these compounds Pan Assay Interference Compounds or PAINS. There are a variety of functional groups that are known to be problematic in HTS assays. The reasons for […]