Pharmaceutical Sciences

Drug Targeting and Design

The most fundamental goal in drug design is to predict whether a given molecule will bind to a target and if so, how strongly. Molecular mechanics or molecular dynamics are most often used to predict the conformation of the small molecule and to model conformational changes in the biological target that may occur when the small molecule binds to it. The therapeutic response of a drug depends upon the interaction of drug molecules with cell-on-cell membrane related biological events at receptor sites in concentration dependent manner.