Application of In Silico Methods in Pharmacokinetic Studies During Drug Development

Hamidović, A.; Hasković, E.; Muhić, S.; Planinić, M.; Omerović, N.; Škrbo, S.

Many compounds present potential drug candidates, but only a few of them will be formulated, approved, and registered as a drug for a certain health issue. A search for that compound could be a long, complex, and expensive process, and sometimes it is urgent to develop a drug, for example, during the COVID-19 pandemic. The aim of this study is to provide a theoretical overview of the application of computer-aided methods in pharmacokinetic studies during drug development. Computer-aided in silico methods filter a large number of compounds to a few ones with best properties, thus shortening the whole process and making it more efficient. Virtual screening, whether it is ligand-based or structure-based, identifies molecules that are most likely to bind to a receptor or an enzyme. It is becoming a more substantial method during drug development. Quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) methods are based on the mathematical algorithm that predicts chemical features encoded within descriptors (chemical attributes that control the observed response). These studies consist of data preparation, data processing, and data interpretation for a set of substances and are very valuable. In silico evaluation of absorption, distribution, metabolism, and excretion (ADME) properties helps predict drug behaviour in vivo by combining pharmacokinetic processes into one model. The most important physicochemical properties related to ADME processes are logP and logD, as well as solubility and pKa. The progress of in silico methods in drug development is unstoppable, thus their use nowadays is ever-increasing. The future of drug development lies in in silico methods, as they are cost-effective and time-saving, with good prediction accuracy. © 2021, The Author(s), under exclusive license to Springer Nature Switzerland AG.