Γ-valerolactone (GVL), marketed online as “Tranquilli-G” and “excellent Valium”, is used as a legal substitute for γ-hydroxybutyric acid (GHB); however, until now, GVL has only been connected to one Drug-Facilitated Sexual Assault (DFSA) case.
A Machine Learning Framework to Improve Rat Clearance Predictions and Inform Physiologically Based Pharmacokinetic Modeling
During drug discovery and development, achieving appropriate pharmacokinetics is key to establishment of the efficacy and safety of new drugs.
Ligand Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, Molecular Dynamic simulation and In-silico ADMET Studies for the Discovery of Potential BACE-1 Inhibitors
Pharmacophore modeling is an innovative technology to explore and extract potential interactions between ligand-protein complexes.
Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening
Various toxicity and pharmacokinetic evaluations as screening experiments are needed at the drug discovery stage.
The First Physiologically Based Pharmacokinetic (PBPK) Model for an Oral Vaccine Using Alpha-Tocopherol as an Adjuvant
Oral vaccines represent many advantages compared to standard vaccines. They hold a simple method of administration and manufacturing process.
September 2023 GastroPlus Newsletter
GastroPlus® Newsletter September 2023
Physiologically based pharmacokinetic modeling to characterize enterohepatic recirculation and predict food effect on the pharmacokinetics of hyzetimibe
Hyzetimibe is a cholesterol absorption inhibitor indicated for the treatment of hypercholesterolemia.
QSP Non-Small Cell Lung Cancer (NSCLC) Model Flyer
Quantitative Systems Pharmacology (QSP)
Non-Small Cell Lung Cancer (NSCLC) Model
QSP Multiple Myeloma Model Flyer
Quantitative Systems Pharmacology (QSP)
Multiple Myeloma Model
QSP Melanoma Model Flyer
Quantitative Systems Pharmacology (QSP)
Melanoma Model
QSP Diffuse Large B Cell Lymphoma (DLBCL) Model Flyer
Quantitative Systems Pharmacology (QSP)
QSP Diffuse Large B Cell Lymphoma (DLBCL) Model
QSP Acute Myeloid Leukemia (AML) and Myelodysplastic Syndrome (MDS) Models Flyer
Quantitative Systems Pharmacology (QSP)
Acute Myeloid Leukemia (AML) and Myelodysplastic Syndrome (MDS) Models
Predictive performance of physiologically based kinetic (PBK) models based on in silic o/ in vitro to in vivo extrapolation (IS/IVIVE)
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.