Journal of chemical information and modeling
Dec 21, 2025
Absorption, distribution, metabolism, and excretion (ADME) properties are among the key factors in determining the success of lead discovery and optimization campaigns. Fast and accurate prediction of molecular ADME profiles is hence of particular in...
Model-informed drug development (MIDD) plays an important role in pharmacometrics by leveraging mathematical models to optimize drug dosing strategies. Traditional methods such as nonlinear mixed effects modeling (NONMEM) have long been the gold stan...
Pharmacokinetic (PK) parameters derived from dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) provide quantitative characterization of tissue perfusion and permeability. However, existing deep learning methods for PK parameter estimatio...
Journal of pharmacokinetics and pharmacodynamics
Sep 4, 2025
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 ...
Journal of controlled release : official journal of the Controlled Release Society
Aug 16, 2025
Amorphous solid dispersions (ASDs) have emerged as a pivotal strategy in enhancing the dissolution profiles of poorly water-soluble drugs. Although the apparent dissolution rate (both molecular and colloidal drugs) within ASDs has been determined in ...
SAR and QSAR in environmental research
Apr 7, 2025
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolism, and exc...
Accurate prediction of new compounds' pharmacokinetic (PK) profile in humans is crucial for drug discovery. Traditional methods, including allometric scaling and mechanistic modeling, rely on parameters from or testing, which are labor-intensive an...
Pharmacokinetic (PK) models are essential for optimising drug candidate selection and dosing regimens in drug development. Preclinical and population PK models benefit from integrating prior knowledge from existing compounds. While tables in scientif...
CPT: pharmacometrics & systems pharmacology
Feb 7, 2025
A variety of classical machine learning (ML) approaches has been developed over the past decade aiming to individualize drug dosages based on measured plasma concentrations. However, the interpretability of these models is challenging as they do not ...
Clinical pharmacology and therapeutics
Feb 3, 2025
With the advancements in algorithms and increased accessibility of multi-source data, machine learning in pharmacokinetics is gaining interest. This review summarizes studies on machine learning-based pharmacokinetics analysis up to September 2024, i...
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