There are many people to whom I am very grateful for their help and encouragement while undertaking the work described in this thesis. They are inevitably too numerous to name all indvidually, but I will at least make an attempt.
I would like to thank my supervisor, Dr M.C. Payne, for his support and guidance over the past three years. I am very grateful to ML Laboratories plc for their financial support during the course of my PhD studies and in particular, to Dr R.N. Boyes for his guidance in the field of pharmacology. I would like to acknowledge the guidance and encouragement I have received from Dr S.W. Ellis and Prof. G.T. Tucker of the University of Sheffield, relating to the work on P450. There are many present and former members of TCM who I would like to thank. To name but a few; Rajiv Shah, for many useful and wide ranging discussions, particularly about population analysis and for making me understand what a real physicist is, Michael Rutter, for making me think harder about computing issues than I ever thought possible and for in-office entertainment over the last six months, Chris Pickard, for many useful discussions and for help implementing population analysis, and Peter Haynes, for helping with many mathematical conundrums and for assistance with the TCM computers. My thanks goes to everyone else in the group for making it such an interesting and stimulating place to work.
I am also grateful to Hitachi Europe Ltd, in particular Alan Baldock and his team, for their help running CETEP on their machines and the computer time which they donated.
Finally, and most importantly, this thesis is dedicated to my family, all of my parents who's love and support made this possible and Imogen for her love and support and for agreeing to be my wife.