Is there any completely Computation Drug ever launched in market?

Question

I am working in bioinformatics(part of it in Drug Designing) for years, still if I have no idea about it. As it is too hard to prove (Pass all Clinical trials) and get FDA Approvals.

So, My question is there a drug available in market, which is actually designed computationally?

Answer 1

Yes, there are a few. Mostly they are designed in combination with X-ray crystallography of the target which should be inhibited. Then molecules are designed which fit specifically into these targets.

The oldest example I could find is Dorzolamide which acts as a carbonic anhydrase inhibitor. See here: "Application of the three-dimensional structures of protein target molecules in structure-based drug design." Some more examples are names in the Wikipedia article on drug design.

While looking for an example, I found these articles, which also look interesting:

• Molecular Modeling and Computer Aided Drug Design. Examples of their Applications in Medicinal Chemistry
• Computer-based de novo design of drug-like molecules
• Recent advances in computer-aided drug design

I am also not sure, to what extent the modern small molecule inhibitors like Vemurafenib (PLX4032) and others are designed using computers. At least to some extent this should be true.