Simulations Plus

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.

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.

Aceclofenac (ACF) is a nonsteroidal anti-inflammatory drug (NSAID), prescribed for treating pain and inflammation.