Hi, when you are creating different molecular compounds, how are you able to distinguish whether the chemical would be

Question: Hi, when you are creating different molecular compounds, how are you able to distinguish whether the chemical would be suitable for it's purpose?
- Keywords:
  chemical,
  compound,
  molecular
Asked by jennifer123 to Amy, Karen, Sarah, Vijay, Will on 19 Jun 2012.
- Will Reynolds answered on 19 Jun 2012:
  
  Hi Jennifer123. Its actually very hard to predict what new compounds will be useful for. Most of the time we look at ones that we have already made, change them a little bit and hope they will work in a similar way, but this doesn’t always happen! For new medicines there are entire departments of lots of people making hundreds and hundreds of new compounds which are then tested against hundreds of diseases to see if any of them have an effect, this is affectionately known as trial and error!
- Sarah Martin answered on 20 Jun 2012:
  
  Hi Jennifer123,
  
  great question! In my institute, we use computer simulations to work out which molecular compounds would best bind to an active site of a protein to inhibit it and work as a medicine. There is actually a lot we can do without wasting time, money and effort in the lab on trial-and-error experiments, by using computer calculations to narrow down the possibilities from millions to just a few dozen – and then we’d test which one of these is best in the lab.
  
  The simulation looks something like this – the big thing is the protein and the little stick structure the drug.
  
  🙂 Sarah

Question: Hi, when you are creating different molecular compounds, how are you able to distinguish whether the chemical would be suitable for it's purpose?