My aim with this book is to provide an introduction to all aspects of the field of in silico medicinal chemistry for the beginner, but this does not preclude its usefulness to the intermediate and expert in terms of offering quick guides on specific areas. To this end, the book does not give a deep-dive into the field, but instead emphasises the key concepts that are of importance to understand in context and the more abstract challenges. However, to offer some kind of completeness, each chapter has a list of key references to which the reader is referred for further information, including methodologies and case studies where appropriate.
Having edited two books recently, I did not want another commission, but I could not turn down this invitation to write the kind of book that I felt would be of benefit to scientists starting out in the field. I also felt that this might be the right time to write such a book.
I would like to extend my thanks primarily to Prof. Jonathan Hirst at The University of Nottingham, who commissioned me to write this book. Without the Royal Society of Chemistry’s publishing team, I probably would not have finally finished writing this book.
I would like to thank the members of my team, past and present, who, whether they are aware or not, have contributed positively to this book: Yi Mok, Mike Carter, Berry Matijssen, Caterina Barillari, Nick Firth, Sarah Langdon, Lewis Vidler, Josh Meyers and Fabio Broccatelli. I asked for some guidance from an early research scientist who probably best represents the audience of this book, William Kew, then at The University of St. Andrews, and now a PhD student in whisky analysis at The University of Edinburgh, Scotland. Will’s feedback was invaluable in understanding how I should pitch the book and what I should cover. A heartfelt thanks to all of the many scientists with whom I have worked and co-authored research papers since starting out in this field: Bob Clark, Ben McKay, François Gilardoni, Ansgar Schuffenhauer, Peter Ertl, Gisbert Schneider, Val Gillet, John Holliday, George Papadatos, Mike Bodkin, Andreas Bender, Richard Lewis, Edgar Jacoby, Christos Nicolaou and Swen Hoelder. I apologise if I have missed anyone off the list. I would also like to thank my colleague and medicinal chemistry mentor, Prof. Julian Blagg, who allowed me the time to dedicate to writing this book and has been a constant inspiration from his medicinal chemistry background.
A special thanks to my two academic mentors, Prof. Peter Willett from The University of Sheffield and Prof. Johnny Gasteiger from The University of Erlangen-Nuremberg. They both took a chance on me early in my career and gave me thorough grounding in using computers to solve problems in chemistry, and also instilled in me a full appreciation of the pragmatism required in computational methods, the importance of adherence to the scientific method and the essential, yet highly appropriate, design of experiments with the absolutely necessary control experiments.
Lastly, I would like to thank my Mum and Dad who encouraged me from an early age to be inquisitive about the world and ask questions, which led me to a career in science. I would also like to thank them for letting me have a ZX81 at a very, very young age, and also for letting me play with Lego a lot, which helped me to understand combinatorial explosion.