Computer-aided drug design uses computational approaches to discover, develop, and analyze drugs and similar biologically active molecules. The ligand-based computer-aided drug discovery (LB-CADD) approach involves the analysis of ligands known to interact with a target of interest. These methods use a set of reference structures collected from compounds known to interact with the target of interest and analyze their 2D or 3D structures. The basic objective of these methods is to predict the nature and strength of binding of given molecule a target.
