Chapter 3: Useful Computational Chemistry Tools for Medicinal Chemistry

Computational chemistry techniques enable chemists to design fewer, better molecules or experiments in order to achieve their goals and to use the resulting data to make better decisions. This chapter describes the theoretical basis of modern computational methods, allowing the reader to understand the approximations and assumptions that are needed in order to provide techniques which deliver the required accuracy of calculation in a timely fashion. The chapter ranges from quantum mechanics and molecular mechanics, through simulation and docking techniques, to molecular similarity, cheminformatics and chemical “big data” approaches. We finish with some favourite case studies of computational drug discovery and some practical hints and tips for chemists who wish to use these techniques.