Drug candidate optimisation is an essential, value-creating component of modern drug discovery. It plays a critical role in compound design, selection and progression. This process focuses on the critical interplay between chemical structure, biological activity and in vivo exposure—to identify and progress drug candidates with the greatest chance of clinical success.

The rational design of new drug candidates relies on optimising many factors, including potency and selectivity against the target, synthetic tractability, safety and pharmacokinetic properties. These factors dictate the route and frequency of administration, how extensively the drug is distributed throughout the body, and how long efficacious concentrations are maintained. An appropriate pharmacokinetic profile is essential to deliver the desired pharmacodynamic response.

Pharmacokinetic characteristics are intrinsically linked to the structural and physicochemical properties of drug candidates, and as such, this information is vital to guide medicinal chemistry programs aimed at designing new molecules.