Artificial intelligence for compound pharmacokinetics prediction

Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and development. Animal in vivo PK data as well as human and animal in vitro systems are routinely utilised to evaluate PK in humans. In recent years machine learning and artificial intelligence (AI) emerged as a major tool for modelling of in vivo animal and human PK, enabling prediction from chemical structure early in drug discovery, and therefore offering opportunities to guide the design and prioritisation of molecules based on relevant in vivo properties and, ultimately, predicting human PK at the point of design. This review presents recent advances in machine learning and AI models for in vivo animal and human PK for small-molecule compounds as well as some examples for antibody therapeutics.