Drug Targeting and Design
Drug designing is essential and fundamental for drug discovery process. Which is performed to predict whether a given molecule will bind to a target and if so how strongly. The most used methods to predict the conformation of the small molecule and to model conformational changes are molecular mechanics or molecular dynamics.
Before a compound is being synthesized these computational methods are used to predict the affinity of the binding between the drug molecule and target site and hence based on the best affinity results the number of drug molecules to be tested is reduced, saving enormous time and cost. But, in practice, it still takes several iterations of design, synthesis, analysis before an optimal drug is discovered. This session will discuss the practical difficulties in drug targeting and design and approaches to overcome them.