Simulations Plus

Interleukin-23 (IL-23) is a key driver of chronic inflammatory diseases, yet current therapies rely on costly monoclonal antibodies.

Synthetic opioids are linked to >90 % of opioid overdose deaths in the United States.

This work presents the solid-state evaluation of a new polymorph (Form M) discovered during the early-stage pharmaceutical development of a new chemical entity GDC-6599.

The aim of the present study was to assess the accuracy of the PBPK model in predicting the pharmacokinetic behavior of weakly acidic BCS class II drugs in humans through a multipronged approach of in vitro dissolution, in vivo studies, and in silico simulations.

Structure activity relationship (SAR) based read across uses existing toxicity data from an analog to predict the toxicity of a target chemical.

SHEN211 is a selective 3-chymotrypsin-like protease inhibitor that can protect against severe acute respiratory syndrome coronavirus 2.

As a monocyclic β-lactam antibiotic, aztreonam has regained attention recently because combining it with β-lactamase inhibitors helps fight drug-resistant bacteria.

Our work aimed at setting clinically relevant dissolution specifications for a prolonged release formulation of verapamil, a BCS Class I drug.

Limited information is available about the transfer of articaine into breast milk and the associated risks to breastfed infants.

This report summarizes the proceedings of Session 2 of the two-day public workshop titled “Considerations and Potential Regulatory Applications for a Model Master File” hosted by the U.S. Food and Drug Administration (FDA) and the Center for Research on Complex Generics (CRCG) on May 2–3, 2024.

Nitrosamines drug substance related impurities (NDSRI) are organic impurities, highly potent mutagenic substances that are classified as human carcinogens.

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.