CHAPTER 3: Useful Computational Chemistry Tools for Medicinal Chemistry

This chapter describes the theoretical models and computational techniques which together define the scientific discipline of Computational Chemistry. The calculation of molecular energies, be it for an isolated drug molecule or a multi-domain protein, is central to the utility of computational techniques in Medicinal Chemistry. Modelling of chemical and biological systems always requires us to make approximations and compromises and these are often critical to the reliability of the calculation. An understanding of what is included in the calculation is therefore essential when considering the results from a computational experiment. The chapter concludes with examples of how computational can be employed with success in Medicinal Chemistry design strategies.