Simulations Plus

Fatty acid-binding proteins (FABPs) belong to the calycin superfamily of proteins, sharing a similar overall structure with a ten-stranded β-barrel that encloses a large interior cavity for fatty-acid binding.

A novel once-monthly sustained-release injectable dosage form of Lurasidone hydrochloride thermosensitive hydrogel (LURA-H-THG) developed using PLGA-PEG-PLGA, for the treatment of schizophrenia.

The oral cavity represents a convenient route of administration for drugs that exhibit significant hepatic first-pass extraction.

Limited aqueous solubility, high total polar surface area (TPSA), and high hydrogen-bond donor (HBD) counts have hampered the clinical development of VHL-based proteolysis-targeting chimeras (PROTACs).

Semaglutide is a GLP-1 receptor agonist that is formulated for oral administration as Rybelsus®.

Accurately determining pediatric dosing is essential prior to initiating clinical trials or administering medications in routine clinical settings.

l-Tetrahydropalmatine (l-THP) is a promising drug candidate for addiction treatment and needs to be delivered in extended-release dosage forms for safety and efficiency.

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).