Chapter 3: MedChemInformatics: An Introduction to Machine Learning for Drug Discovery

This chapter is written for medicinal chemists who are not necessarily experts in computational chemistry or mathematics but are interested in boosting their understanding of Machine Learning – let's call these scientists “MedChemInformaticians” and their field “MedChemInformatics.” Here, we provide an introduction to cheminformatics and the commonly used Machine Learning approaches in drug discovery projects. It is hoped that by the end of this chapter, the reader will have sufficient understanding of the methods that commonly appear in literature-reported models and awareness of the intricacies, values, and limitations of each approach.