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Computational Approaches for Toxicology and Pharmacokinetic Properties Prediction Publisher Pubmed



Kaboudi N ; Shekari T ; Shayanfar A ; Pimentel AS
Authors

Source: Journal of Pharmacokinetics and Pharmacodynamics Published:2025


Abstract

Pharmacokinetics and toxicological studies how the body reacts to a specific administered substance, such as a drug, toxin, or food. Each substance experiences these four steps: absorption, distribution, metabolism, and excretion, which are the main parameters in pharmacokinetics studies. Many toxic endpoints exist. There are three main ways to measure toxicology and pharmacokinetic parameters: in vivo, in vitro, and in-silico. Knowing toxicological and pharmacokinetic parameters before developing a new drug candidate could save time and resources, as clinical studies are highly cost-demanding. This review aims to gather studies using in-silico methodologies to predict pharmacokinetic properties. © 2025 Elsevier B.V., All rights reserved.