ABSTRACT
In this chapter, the application of other molecular modeling techniques (namely ligand- and structure-based pharmacophore mapping followed by virtual screening as well as molecular docking and molecular dynamics simulation) in drug design and discovery are discussed in detail. Currently, such types of molecular modeling studies not only strengthen conventional QSAR and related drug designing strategies but also offer a new avenue in the binding mode of interaction analysis followed by the screening of appropriate drug molecules from databases and proper pharmacophoric features of ligands/molecules to get relevant ideas regarding structures and functions for designing potential and effective bioactive compounds.
