Most Common Molecular Fragments in FDA-Approved Small Drugs, Categorized by Ring System Size [OC]

2 comments

1. This is part of my Master Thesis in Cheminformatics.

   The chemical structures were gathered using data from DrugBank and ChEMBL, so the dataset is from a combined source. I use mainly RDKit (specific package for dealing with chemical strucuture and data) and other than that, pandas and numpy/scikit-learn for ML application.

   Edit: BENZYL RING is the most common fragment but I chose to keep it out from the main figure because it is pretty obvious for anyone that has ever came accross Medicinal Chemistry or any drug-related discipline.

2. I was taught that these are called “privileged structures”. Looks like you’re missing piperidine.

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