Confort implements a novel algorithm for the exhaustive yet rapid conformational analysis of drug-sized molecules. This innovative program enables scientists to make inferences about drug-receptor interactions that can speed the identification of new drug candidates.
Conformational analysis is an essential step in drug discovery.
Most drug candidates are able to adopt a number of different shapes, known as conformers. A drug's potency can be improved by determining the shape preferred by its target receptor, and then modifying the drug to mimic that shape. Confort's conformers can also be aligned with conformers of other molecules that bind to the same receptor to deduce the receptor's preferred drug shape. Confort-generated conformers can improve the performance of 3D database searches to identify potential lead compounds for a particular receptor. A new tool such as Confort that is fast, accurate, robust, and easy to use will speed the path to discovering new drugs.