Applying machine learning techniques for ADME-Tox prediction: a review

Introduction: Pharmacokinetics involves the study of absorption, distribution, metabolism, excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safety were considered some of the major causes of clinical failures in the development of new chemical entities. In this context, machine learning (ML) techniques have been often used in ADME-Tox studies due to the existence of compounds with known pharmacokinetic properties available for generating predictive models.Areas covered: This review examines the growth in the use of some ML techniques in ADME-Tox studies, in particular supervised and unsupervised techniques. Also, some critical points (e.g., size of the data set and type of output variable) must be considered during the generation of models that relate ADME-Tox properties and biological activity.Expert opinion: ML techniques have been successfully employed in pharmacokinetic studies, help...