Figure 1.

Schematic representation of a computer-aided drug discovery (CADD) pipeline. CADD methods are broadly classified into structure-based and ligand-based methods. Structure-based methods require the 3D information of the target to be known. Ligand-based methods are used when the 3D structure of the target is not known. They use information about the molecules that bind to the target of interest. Hits are identified, filtered and optimized to obtain potential drug candidates that will be experimentally tested in vitro.