Simulations Plus

Intestinal excretion/secretion (IE) from the systemic circulation via the enterocytes into the intestinal lumen has traditionally been considered a minor clearance (CL) pathway.

EPAA’s ‘NAM Designathon 2023’ challenge for human toxicity sought to identify a classification system capable of categorising chemicals based on their bioactivity and bioavailability properties determined using non-animal methodologies (Worth et al. 2025).

Multi-target property prediction has the potential to improve generalization by exploiting the positive transfer between targets.

Pulmonary diseases, such as asthma and chronic obstructive pulmonary disease (COPD) are complex human airway diseases that affect millions of people worldwide.

Model Informed Formulation Development (MIFD) uses physiologically based pharmacokinetic (PBPK) modelling and other in silico tools to facilitate new product development.

Acetaminophen (APAP), an over-the-counter analgesic and antipyretic, can cause hepatotoxicity when ingested in large overdoses.

This work introduces several extensions for concentration-QT modeling in a pharmacometric context.

Drug-induced liver injury (DILI) is an adverse event whose emergence can slow or halt drug development programs.

The model integrated evidence (MIE) approach aims to utilize simulation tools like physiologically based biopharmaceutic model (PBBM) or physiologically based pharmacokinetic (PBPK) model for the development of new drugs and generic formulations.

Tyrosine kinase inhibitors (TKIs) are molecular targeting agents used to treat various types of cancer. During the treatment with TKIs, acid-reducing agents (ARAs) are prescribed to prevent gastric mucosal damage.

Malaria significantly impacts the health of populations living in poverty and vulnerable conditions. Resistance to current antimalarial drugs remains a major challenge and highlights the urgent need for novel, effective, and safer therapies.

Developing a mathematical model to predict the distribution and bioavailability of atropine in human eyes is an insight approach for clinical practice.

The purpose of this study was to establish a clinically relevant specification for carbamazepine (CBZ) tablets, a classic narrow therapeutic index drug (NTID), within the Chinese population.

Pregnant and lactating people remain therapeutic orphans as they are often excluded from clinical trials, remaining one of the most therapeutically vulnerable.

Alpelisib, an oral α-specific phosphoinositide 3-kinase (PI3K) inhibitor, has been shown to be safe and effective for some patients with gain-of-function mutation in the PIK3CA oncogene

AP-238 is a recently emerged opioid designer drug from the cinnamylpiperazine class, raising increasing concern in forensic and clinical toxicology due to its potential for abuse and limited ADME (absorption, distribution, metabolism, and excretion) profile.

There is a shortage of data in clinical studies of neonatal populations, which often utilize extrapolation strategies and model simulation techniques to support drug development and clinical applications.

China is undergoing a pronounced shift towards an aging society, wherein the elderly constitute a prominent demographic relying significantly on medications.

Current therapeutic regimens approved to treat Alzheimer's disease (AD) provide symptomatic relief by replenishing the acetylcholine levels in the brain by inhibiting AChE.

BCS class II candidates pose challenges in drug development due to their low solubility and permeability.