Integrating Metabolism and Toxicity Properties
Identifying a successful, efficacious and safe drug is a delicate balancing act in which many properties must be simultaneously optimised. Activity data must be integrated with absorption, distribution, metabolism and toxicity information to identify high quality compounds with a high chance of downstream success. This chapter explores methods for multi-parameter optimisation (MPO) that simultaneously assess compound data against multiple property criteria to guide selection and design of compounds. It discusses the strengths and weaknesses of different methods and illustrates the application of MPO with a practical case study. Finally, some areas of future development in this field are outlined.