Over-view of the computer-aided drug design- Drug design and discovery is a long process involving identification of suitable drug target, screening and selection of the inhibitor, toxicity analysis and pharmacological analysis of the inhibitor molecule to suit it for therapeutic purpose. The whole process of drug design and discovery through a traditional trial-and error approach is a lengthy, time consuming and costly process. With the evident advancement in the computational hardware and software, most of the drug discovery

Figure 40.1: An Over-view of the different approaches used during computer-aided drug design.

steps can be performed (Figure 40.1). In a computer aided drug design approach, a drug target is selected from the database and a 3-D structure is determined experimentally or if the homologous structure is known then a homology model is generated. Once the structure of the enzyme is known, active site of the enzyme is mapped by structural comparison with known enzyme. Two approaches can be used to design the inhibitor molecule