Challenges Faced in the Development of Computational Methods for Predicting Pharmacokinetics Behavior

The pharmacokinetic behavior of a drug is determined by the intricate interplay between the physicochemical properties of the molecule and its multifaceted interactions with the biological system from the moment of administration until its elimination from the body. Consequently, the determination and evaluation of pharmacokinetic events constitute a complex process, which inevitably results in an equal or greater complexity in predictive studies. In light of this, it becomes evident that predictive methods employing computational models will present challenges that must be addressed to enable their broad development and application. To this end, it is essential to acquire detailed knowledge of the stages involved in the model creation process and identify the critical points requiring attention to minimize potential failures or low predictive power of computational methods. In this chapter, this approach will be employed, bringing forth experiences available in the literature on the process of creating computational models for predicting pharmacokinetic behavior at the early stages of drug development, highlighting the main challenges commonly encountered, and the strategies typically employed to mitigate prediction issues faced by different research groups in this field.