Molecular modeling: A powerful tool for drug design and molecular docking

Abstract

Molecular modeling has become a valuable and essential tool to medicinal chemists in the drug design process. Molecular modeling describes the generation, manipulation or representation of three-dimensional structures of molecules and associated physico-chemical properties. It involves a range of computerized techniques based on theoretical chemistry methods and experimental data to predict molecular and biological properties. Depending on the context and the rigor, the subject is often referred to as ‘molecular graphics’, ‘molecular visualizations’, ‘computational chemistry’, or ‘computational quantum chemistry’. The molecular modeling techniques are derived from the concepts of molecular orbitals of Hückel, Mullikan and ‘classical mechanical programs’ of Westheimer, Wiberg and Boyd.