Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors.
Journal:
European journal of drug metabolism and pharmacokinetics
PMID:
37266860
Abstract
BACKGROUND: The demand for physiologically based pharmacokinetic (PBPK) model is increasing currently. New drug application (NDA) of many compounds is submitted with PBPK models for efficient drug development. Tissue-to-plasma partition coefficient (K) is a key parameter for the PBPK model to describe differential equations. However, it is difficult to obtain the K value experimentally because the measurement of drug concentration in the tissue is much harder than that in plasma.