Ram Samudrala and his CANDO attitude!

     Straying from the topic of compounding... sort of. Recently, I went to a seminar hosted by the Medicinal and Natural Products Chemistry department in the College of Pharmacy. I think I mentioned this in a previous post, but my interests tend to be like love affairs: I'm instantly enchanted by something, spend all my time with it and profess my undying love for this topic then move on to something else the following week. This week it is definitely the Computational Analysis of Novel Drug Opportunities or CANDO. This is a computer program/database created by Ram Samudrala (http://en.wikipedia.org/wiki/Ram_Samudrala). You know you've made it when you have a Wikipedia page, right? Anyways, the database contains all known drug target structures and all known drug structures. The analysis comes in by screening all of these targets against the known compounds. Picture a database full of literally thousands of nuts and bolts, the computer then goes through all of these to see which nut fits which bolt and makes connections between similar nuts and/or similar bolts in a large web of information.
    The compounds and their targets are broken down to the active fragments of their molecules. Here's where the compounding part comes in: with this program it is possible to take components of active drug compounds and fit them together in new way to possibly hit new targets or optimize their efficacy and safety. I don't know about you, but this stuff blows my mind. It's like something from science fiction! Of course further testing in vitro and in vivo would be required to confirm the compounds actually work as we would like them, too. For example just because a drug will kill a bacteria doesn't mean it can even get to the spot it needs to. Bacteria can develop ways to evade active compounds like efflux pumps and other defense mechanisms.
     If the compound studied is already FDA approved, but is discovered to work on another illness then many steps in the drug discovery and testing process can be skipped. This creates a faster, cheaper method of discovering new drugs. The program can even run all known homo sapien proteins against bacterial proteins and drug compounds. This way researchers can see what compounds act on bacteria and not humans predicting toxicities and efficacy. Check out the links below for more information.


http://compbio.washington.edu/
http://cando.compbio.washington.edu/