Cheminformatics

Have a look at the video to learn more about the role of BCR-ABL kinase in cell division. The structural formulae depict all FDA approved drugs targeting this enzyme. They were downloaded from the open access CHEMBL database and depicted with RDKIT. Read on for python code used on this task and use it to retrieve move drug testing data.

Guanine molecules are omnipresent, essential and multi-functional in nature. Watch the video for a recently discovered and truly colorful exhibit of their functionality and have a glance at the regular crystal layers it is capable of forming. Guanine molecules have also served as the classic test for any method trying to enumerate tautomer states in chemical informatics. Read on to download an RDKIT based script to create all uncharged tautomers for a given input molecule. It does work for guanine, of course!