The applicability of PBK modelling in next generation risk assessment ( hinges on accurate prediction of human plasma concentrations without reliance on animal in vivo kinetics data.
Simulations Plus Hosts First-of-its-Kind Virtual Summer Camp for Students and Professors
Immersive activities helped attendees globally learn and apply best practices for PBPK modeling
September 2023 News/Events
Increasing the probability of success in clinical trials
The anti-infective crotalicidin peptide analog RhoB-Ctn[1–9] is harmless to bovine oocytes and able to induce parthenogenesis in vitro
Crotalicidin is a cathelicidin-related anti-infective (antimicrobial) peptide expressed in the venom glands of the South American rattlesnake Crotalus durissus terrificus.
Drug–drug interaction prediction of ziritaxestat using a physiologically based enzyme and transporter pharmacokinetic network interaction model
Ziritaxestat, an autotaxin inhibitor, was under development for the treatment of idiopathic pulmonary fibrosis.
Physiologically based pharmacokinetic modelling to predict drug–drug interactions for encorafenib. Part I. Model building, validation, and prospective predictions with enzyme inhibitors, inducers, and transporter inhibitors
Encorafenib, a potent BRAF kinase inhibitor undergoes significant metabolism by CYP3A4 (83%) and CYP2C19 (16%) and also a substrate of P-glycoprotein (P-gp).
Mind the Gap: Model-Based Switching from Selatogrel to Maintenance Therapy with Oral P2Y12 Receptor Antagonists
The P2Y12 receptor antagonist selatogrel is being developed for subcutaneous self-administration with a ready-to-use autoinjector at the onset of acute myocardial infarction (AMI)symptoms.
Can an Amine Be a Weaker and a Stronger Base at the Same Time? Curious Cases of Chameleonic Ionization
We discovered an anomalous basic dissociation in certain multiprotic compounds.
Dabigatran Dosing Proposal for Adults With Atrial Fibrillation: Stress-Testing Renal Function Range in Real World Patients
Dabigatran is the first of four direct-acting oral anticoagulants approved to prevent stroke in adult patients with atrial fibrillation using a fixed two-dose scheme compared with warfarin dosing adjusted to...
Physiologically based pharmacokinetic modeling (PBPK) to predict drug-drug interactions for encorafenib. Part II. Prospective predictions in hepatic and renal impaired populations with clinical inhibitors and inducers
Encorafenib, a potent BRAF kinase inhibitor gets significantly metabolised by CYP3A4 (83%) and CYP2C19 (16%) and is a substrate for P-glycoprotein...
Pyronaridine: a review of its clinical pharmacology in the treatment of malaria
Pyronaridine-artesunate was recently strongly recommended in the 2022 update of the WHO Guidelines for the Treatment of Malaria, becoming the...
SubQ-Sim: A Subcutaneous Physiologically Based Biopharmaceutics Model. Part 1: The Injection and System Parameters
To construct a detailed mechanistic and physiologically based biopharmaceutics model capable of predicting 1) device-formulation-tissue interaction during the injection process and 2) binding, degradation, local distribution, diffusion, and drug absorption, following subcutaneous injection.
Simulations Plus Chief Science Officer Dr. Viera Lukacova Honored as Fellow by the American Association of Pharmaceutical Scientists (AAPS)
Dr. Lukacova’s outstanding contributions to pharmaceutical research and innovation to be recognized with seven others at AAPS PharmSci 360
Selective COX-2 inhibitors after bariatric surgery: Celecoxib, etoricoxib and etodolac post-bariatric solubility/dissolution and pharmacokinetics
Anatomical/physiological gastrointestinal changes after bariatric surgery may influence the fate of orally administered drugs.
A robust, viable, and resource sparing HPLC-based logP method applied to common drugs
Reliable, experimentally determined partition coefficient P (logP) for most drugs are often unavailable in the literature. Many values are from in silico predictions and may not accurately reflect drug lipophilicity.
An Introduction to Mathematical Modeling in Drug Development using GastroPlus® and DILIsym®
Introduction to drug development
Introduction to PBPK modeling
Introduction to QSP/QST modeling
Halloysite nanotubes-cellulose ether based biocomposite matrix, a potential sustained release system for BCS class I drug verapamil hydrochloride: Compression characterization, in-vitro release kinetics, and in-vivo mechanistic physiologically based pharmacokinetic modeling studies
This study investigated the ability of natural nanotubular clay mineral (Halloysite) and cellulose ether based biocomposite matrix as a controlled release...
Microfluidic technology and simulation models in studying pharmacokinetics during pregnancy
Preterm birth rates and maternal and neonatal mortality remain concerning global health issues, necessitating improved strategies for testing therapeutic compounds during pregnancy.
ADME characterization and PBK model development of 3 highly protein-bound UV filters through topical application
Estimating human exposure in the safety assessment of chemicals is crucial. Physiologically based kinetic (PBK) models which combine information on exposure, physiology, and chemical properties...
AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously
Computer-aided drug design has advanced rapidly in recent years, and multiple instances of in silico designed molecules advancing to the clinic have...