ABSTRACT
Once structure–activity relationship studies have been carried out, it should be possible to identify which functional groups are important for binding and/or activity in the lead compound and its analogs. The pharmacophore defines these groups and also defines their relative positions in space. An even more general method of defining the pharmacophore would be to define the type of bonding interactions that are possible for the important functional groups. In order to identify the pharmacophore, it is important to identify the active conformation. The definition of a pharmacophore allows the possibility of a computerized search of compound databases to see whether any compounds present contain the desired pharmacophore. If they do, they can then be tested to see whether they bind to the target of interest and show any activity.
