Structure-Based Screening of Small-Molecule Interleukin-23 Inhibitors Inspired by Monoclonal Antibody Interactions

Structure-Based Screening of Small-Molecule Interleukin-23 Inhibitors Inspired by Monoclonal Antibody Interactions

Authors: Thai KM, Vu TTT, Mai QM, Le MT
Publication: Molecular Diversity
Software: ADMET Predictor®
Division: Cheminformatics

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

Solid-State Evaluation of a Newly Emerged Polymorph for Early-Stage Pharmaceutical Development

Solid-State Evaluation of a Newly Emerged Polymorph for Early-Stage Pharmaceutical Development

Publication: Mol Pharm
Software: GastroPlus®
Division: PBPK

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.

Establishing Virtual Bioequivalence and Bio-related Dissolution Specifications for Naproxen Using Physiologically Based Pharmacokinetic Modeling and in vitro Biorelevant Dissolution Testing

Establishing Virtual Bioequivalence and Bio-related Dissolution Specifications for Naproxen Using Physiologically Based Pharmacokinetic Modeling and in vitro Biorelevant Dissolution Testing

Authors: Bai C, Zhang J, Xu X, Li X, Zhang T
Publication: Drug Dev Ind Pharm
Software: GastroPlus®
Division: PBPK

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.

Utilizing Metabolism-Based Structure-Activity Relationships and Biokinetic Modeling for Toxicological Evaluation: A Case Study on L-menthyl D-Lactate

Utilizing Metabolism-Based Structure-Activity Relationships and Biokinetic Modeling for Toxicological Evaluation: A Case Study on L-menthyl D-Lactate

Publication: Regul Toxicol Pharmacol
Software: GastroPlus®
Division: PBPK

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

Absorption, Distribution, Metabolism, and Excretion of [14C]SHEN211, a Nonpeptidic Small-Molecule 3CLpro Inhibitor, in Rats

Absorption, Distribution, Metabolism, and Excretion of [14C]SHEN211, a Nonpeptidic Small-Molecule 3CLpro Inhibitor, in Rats

Publication: J Pharmacology Experimental Therapeutics
Software: GastroPlus®
Division: PBPK

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

Tissue Distribution and Pharmacokinetic Characteristics of Aztreonam Based on Multi-Species PBPK Model

Tissue Distribution and Pharmacokinetic Characteristics of Aztreonam Based on Multi-Species PBPK Model

Publication: Pharmacokinetics and Pharmacodynamics
Software: GastroPlus®
Division: PBPK

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

Assessing Whether Breastfeeding is Safe After an Intraoral Injection of 68 mg of Articaine

Assessing Whether Breastfeeding is Safe After an Intraoral Injection of 68 mg of Articaine

Publication: J Am Dent Assoc
Software: GastroPlus®
Division: PBPK

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

Using Model Master Files to Support Oral Drug Product Development and Regulatory Submissions

Using Model Master Files to Support Oral Drug Product Development and Regulatory Submissions

Publication: Pharm Res
Software: GastroPlus®
Division: PBPK

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.

Intestinal Secretion Is a Potentially Important Clearance Mechanism for Low Metabolic Clearance Compounds

Intestinal Secretion Is a Potentially Important Clearance Mechanism for Low Metabolic Clearance Compounds

Publication: Journal of Medicinal Chemistry
Software: ADMET Predictor®
Division: Cheminformatics

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

Framework for Classifying Chemicals for Repeat Dose Toxicity Using NAMs

Framework for Classifying Chemicals for Repeat Dose Toxicity Using NAMs

Publication: Regul Tox
Software: GastroPlus®
Division: PBPK

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 and Optimization Using Latent Spaces of Generative Model

Multi-target Property Prediction and Optimization Using Latent Spaces of Generative Model

Publication: Mach Learn Sci Technol
Software: ADMET Predictor®
Division: Cheminformatics

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

Investigation of the Suitability of Utilizing Plasma Concentration as a Surrogate to Understand Lung Exposure of Inhaled Drug in Rats: Different Delivery Methods of Fluticasone Propionate

Investigation of the Suitability of Utilizing Plasma Concentration as a Surrogate to Understand Lung Exposure of Inhaled Drug in Rats: Different Delivery Methods of Fluticasone Propionate

Publication: J Pharm Sci
Software: GastroPlus®
Division: PBPK

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

From Lab-to-Clinic with Model Informed Formulation Development: a Case Study of Hydroxyzine SR Tablets

From Lab-to-Clinic with Model Informed Formulation Development: a Case Study of Hydroxyzine SR Tablets

Publication: Xenobiotica
Software: GastroPlus®
Division: PBPK

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

Model Integrated Evidence Approach for Rational and Safe Formulation Development: case of alfuzosin prolonged-release tablets

Model Integrated Evidence Approach for Rational and Safe Formulation Development: case of alfuzosin prolonged-release tablets

Publication: J Appl Pharm Sci
Software: GastroPlus®

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.