blog

I have periodically posted images of molecules. This particular entry is the structure of Lipitor, aka Atorvastatin, one of the highest selling drugs in the world. Among the classes of statin drugs, this molecule is used to lower blood cholesterol.

Another reason I’m posting this molecular image is that it was generated by a new feature in Open Babel that constructs approximate 3D geometries from molecular specifications like SMILES or the new Open SMILES standard effort. This has been a hard problem. There exist a number of published approaches, particularly used in proprietary products, but only recently have there been more open structure generation tools.

The graphic itself is from Avogadro, which has exported the graphic with embedded molecular information — the SMILES specification and 3D coordinates of Lipitor. So there’s a sense of completing the cycle, since the graphic can be read by various software to obtain the embedded chemical information.

I’m excited.

The great advantage of these open chemistry tools is that we can efficiently transmit chemical information. We also have control over the tools we rely on for our everyday research. More on that in another post.