Prediction and Optimization of Drug Metabolism and Pharmacokinetics Properties Including Absorption, Distribution, Metabolism, Excretion, and the Potential for Toxicity Properties
Akshay R. Yadav, Shrinivas Krishna Mohite · Zenodo (CERN European Organization for Nuclear Research) · 2020
In addition to high biological activity and selectivity for the target of interest, drug metabolism and pharmacokinetics (DMPK) properties including absorption, distribution, metabolism, excretion, and the potential for toxicity (ADMET) in humans are critical to the success of any candidate therapeutic. After lead discovery or design, there is considerable attention given to improving the compound's in vivo DMPK/ADMET properties without losing its biological activity. It is common to apply some DMPK/ADMET-based restrictions early on in the discovery process to reduce the number of compounds necessary to evaluate, saving time and resources. Therefore, computational techniques extend to predicting this very important aspect of drug design and discovery. Methods used are structure-based to study the interaction of candidate compounds with key proteins involved in DMPK/ADMET and ligand-based to predict of key properties using quantitative structure property relation (QSPR) models.