Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans.

ABSTRACT: Despite their importance in determining the dosing regimen of drugs in the clinic, only a few studies have investigated methods for predicting blood-to-plasma concentration ratios (Rb). This study established an Rb prediction model incorporating typical human pharmacokinetics (PK) parameters. Experimental Rb values were compiled for 289 compounds, offering reliable predictions by expanding the applicability domain. Notably, it is the largest list of Rb values reported so far. Subsequently, human PK parameters calculated from plasma drug concentrations, including the volume of distribution (Vd), clearance, mean residence time, and plasma protein binding rate, as well as 2702 kinds of molecular descriptors, were used to construct quantitative structure-PK relationship models for Rb. Among th

SUBMITTER: Mamada H 

PROVIDER: S-EPMC8342319 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature