In Silico Tools for Molecular Modeling

Molecular modeling is the atomic-level description of molecular systems. The development of molecular modeling programs and their application in pharmaceutical research has been formalized as a field of study known as computer-assisted drug design (CADD) or computer-assisted molecular design (CAMD). Molecular modeling methods are now routinely used to investigate the structure, dynamics and thermodynamics of biological, inorganic and polymeric systems. Although initially models were physically drawn or made using appropriate materials, the development of computer programs introduced CADD or CAMD. Stages of molecular modeling are covered in this chapter and a few in silico tools available are discussed. Molecular modeling has been of great use to many scientists by decreasing time taken for the otherwise tedious task of modeling and associated analysis such as potential drug candidate identification, docking, protein–protein interactions, etc. Keywords: computer-assisted drug design (CADD); computer-assisted molecular design (CAMD); in silico tools; homology modeling; molecular drawing; molecular modeling; molecular visualization