ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches

In the drug discovery setting, undesirable ADMET properties of a pharmacophore with good predictive power obtained after a tedious drug discovery and development process may lead to late-stage attrition. The early stage ADMET profiling has brought a new dimension to lead drug development. Although several high-throughput in vitro models are available for ADMET profiling, the in silico methods are gaining more importance because of their economic and faster prediction ability without the requirements of tedious and expensive laboratory resources. Nonetheless, in silico ADMET tools alone are not accurate, and therefore, ideally adopted along with in vitro and or in vivo methods in order to enhance the predictability power. This review summarizes the significance and challenges associated with the application of in silico tools as well as the possible scope of in vitro models for integration to improve the ADMET predictability power of these tools.

Automated summary

Early stage ADMET profiling is crucial in drug development to avoid late-stage attrition. While in silico methods offer economic and fast prediction ability, combining them with in vitro and in vivo methods can enhance predictability.