Drug Design and Development

The drug development process is divided into two parts:

  1. Discovering the candidate molecule
  2. Developing the new product
Drug requirements: The drug development process is composed of four phases:
  1. Safety check on healthy people
  2. Testing on a small group of patients
  3. Testing on a large number of patients
  4. Post marketing surveillance
The whole process takes 12-17 years.

Docking of a drug onto a receptor

   When trying to design a good drug, it is assumed that the drug is geometrically complementary to the receptor.
The 3-D structure of the receptor is not always known, so the best way to design a complementary ligand is to model the functional groups in the drugs.
There are several methods to achieve this:
  1. Building a conformation library. Problem: The drug may adopt a different conformation when bound to the receptor.
  2. Keeping a number of low energy conformations. Problem: Time and space requirements.
  3. Sampling all the conformation space.The drug is a small molecule, so it is possible to sample its conformational space and find the energetically most favorable conformation. Problem: Lots of time and space required.
The information used to calculate the conformational energy: