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?


1 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:

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.

  • $\begingroup$ Thanks Chris, this was the question which almost stopped getting my current job!!(Though I got it finally). Still there are 4-5 drugs as per my boss. So, if you find them, sure add to the list. $\endgroup$ Jul 28, 2014 at 11:48
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    $\begingroup$ Have a look at the Wikipedia page I linked. There are some more examples listed (although I haven't checked all of them). $\endgroup$
    – Chris
    Jul 28, 2014 at 12:19

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