Traditional toxicokinetic (TK) models rely heavily on in vivo data, necessitating animal testing. At the same time, the scientific toolbox is expanding with new approach methodologies (NAMs) that do not rely on TK studies.
Leveraging Omeprazole PBPK/PD Modeling to Inform Drug–Drug Interactions and Specific Recommendations for Pediatric Labeling
Omeprazole is widely used for managing gastrointestinal disorders like GERD, ulcers, and H. pylori infections.
Physiologically Based Pharmacokinetic Models for Infliximab, Ipilimumab, and Nivolumab Developed with GastroPlus to Predict Hepatic Concentrations
Infliximab, ipilimumab, and nivolumab are three monoclonal antibodies that have been associated with hepatotoxicity.
Mastering DDI Risk Assessment: Predict CYP enzyme-mediated DDIs with confidence
Understanding and predicting drug-drug interactions (DDIs) is crucial for ensuring patient safety and improving drug product development strategies.
Simulations Plus to Present at the KeyBanc Capital Markets Virtual Healthcare Investor Forum
Simulations Plus will be participating in a fireside chat at the KeyBanc Capital Markets Virtual Healthcare Investor.
RSM and AI Based Machine Learning for Quality by Design Development of Rivaroxaban Push-Pull Osmotic Tablets and its PBPK Modeling
The study is based on applying Artificial Neural Network (ANN) based machine learning and Response Surface Methodology (RSM) as simultaneous bivariate approaches in developing controlled-release rivaroxaban (RVX) osmotic tablets.
A Physiologically Based Pharmacokinetic Model of an Oral Tyrosine Kinase 2 Inhibitor Deucravacitinib in Healthy Adults
This study presents the first physiologically based pharmacokinetic (PBPK) model for deucravacitinib, a novel oral selective tyrosine kinase 2 (TYK2) inhibitor approved for treating moderate-to-severe plaque psoriasis.
Breaking Barriers in PROTAC Design: Improving Solubility of USP7-Targeting Degraders
The development of von Hippel–Lindau (VHL) hijacking proteolysis-targeting chimeras (PROTACs) has been hindered by suboptimal physicochemical properties, including high total polar surface area (TPSA), high hydrogen bond donor (HBD) counts, and poor solubility.
The Sooner, the Better: Early Drug Development Predictions to Assist in Prioritization of Drug Candidates and Resources
As the adage goes, “time is money,” and the drug development pipeline is no exception. Separately, both “time” and “money” are crucial considerations at every stage of drug development
Modeling Carbon Basicity
This work presents a predictive model of aqueous ionization constants (pKa) of protonatable carbons in certain aromatic rings.
Next Generation Risk Assessment of Hair Dye HC Yellow no. 13: Ensuring Protection from Liver Steatogenic Effects
This study employs animal-free Next Generation Risk Assessment (NGRA) principles to evaluate the safety of repeated dermal exposure to 2.5% (w/w) HC Yellow No. 13 (HCY13) hair dye.
Leveraging Model Master Files from a Technology Company Perspective: Facilitating Quantitative Medicine in Regulatory Frameworks
Model Master Files (MMFs) offer a much needed approach to integrating computational modelling into drug development and regulatory frameworks, supporting the growth of quantitative medicine.
Assessment of Liver Injury Potential of Investigational Medicines in Drug Development
Drug-induced liver injury (DILI) is rare in clinical practice but when it occurs it can lead to acute liver failure and death. Drug developers and regulators undertake a series of steps to identify the DILI potential of a medication before it is approved for marketing.
High-Performance PBPK Model for Predicting CYP3A4 Induction-Mediated Drug Interactions: A Refined and Validated Approach
The cytochrome P450 enzyme 3A4 (CYP3A4) mediates numerous drug-drug interactions (DDIs) by inducing the metabolism of co-administered drugs, which can result in reduced therapeutic efficacy or increased toxicity.
Decoding PBPK & PBBM: What You Need to Know for Effective Application
In the complex world of R&D, acronyms like PBPK and PBBM often seem interchangeable—but they're not.
Hepatotoxicity Evaluation of Levornidazole and Its Three Main Impurities: Based on Structure–Toxicity Classification Prediction Combined with Zebrafish Toxicity Assessment
Levornidazole, a nitroimidazole compound, has been linked to hepatotoxic adverse effects in clinical settings.
AP Transporters Module Flyer
Transporters Module enables data-driven decision-making by leveraging AI/machine learning (ML) models trained on premium experimental datasets.
Hansen Solubility Parameters, Computational, and Thermodynamic Models for Tofacitinib Citrate Solubility in Neat Mono Solvents, and GastroPlus Based Predicted In Vivo Performance of Subcutaneous Solution in Humans
We investigated the experimental solubility of tofacitinib citrate (TNF) in HSPiP predicted mono solvents at varied temperature points, followed by validation with various models (computational and thermodynamic) and GastroPlus based predicted in-vivo performance in individuals (adult humans).
Physiologically Based Pharmacokinetic Model for Oxcarbazepine Active Metabolite to Predict Pharmacokinetics in Paediatric Patients with Renal Impairment and Adjust Dosages
Oxcarbazepine (OXC) has been approved as monotherapy or adjunctive therapy for paediatric partial seizures.
Roles of Supersaturation and Liquid–Liquid Phase Separation for Enhanced Oral Absorption of Poorly Soluble Drugs from Amorphous Solid Dispersions
Amorphous solid dispersion (ASD) is one of the most important enabling formulation technologies for the development of poorly soluble drugs.