Computer Simulation as a Tool for Studying Metabolism and Drug Design

摘要

Computer simulation has a long history as a tool for the study of metabolism, starting with the pioneering work of Garfinkel & Hess (1965), but is has still to realize its full potential. The early programs were designed by experts for experts to use, they made heavy demands on computer resources, and they depended on large amounts of experimental kinetic information about the component enzymes that was available only in very small part, forcing the user to guess the values of many parameters. There have also sometimes been suggestions that the conclusions that come from computer simulation are either obvious from inspection of the metabolic pathway, or else of no practical usefulness. Even when these pitfals have been avoided it has not always been clear how far the results from the computer correspond with reality and hence how far they can be trusted.