In this webinar, case studies will be presented highlighting the use of DDDPlus and GastroPlus to optimize formulations and apply virtual 'lot-to-lot' variability effects to help establish dissolution specifications.
Novel nonquaternary reactivators showing reactivation efficiency for soman-inhibited human acetylcholinesterase
Soman is a highly toxic nerve agent with strong inhibition of acetylcholinesterase (AChE), but of the few reactivators showing antidotal efficiency for soman-inhibited AChE presently are all...
Software and Web Resources for Computer-Aided Molecular Modeling and Drug Discovery
Computer-aided molecular modeling and drug design plays a crucial role in drug discovery and has become an essential tool in the pharmaceutical industry.
Synthesis and Evaluation of Novel Radioligands Based on 3-[5-(Pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor Subtype 5
We found out 3-[5-(pyridin-2-yl)-2H-tetrazol-2-yl]benzonitrile analogues as the candidate for positron emission tomography (PET) imaging agents of metabotropic glutamate receptor subtype 5 (mGluR5).
Introduction to Cheminformatics
Cheminformatics is a field of information technology that focuses on the collection, storage, analysis, and manipulation of chemical data.
Development of 3 , 5-Dinitrobenzylsulfanyl-1, 3, 4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis
Herein, we report the discovery and structure–activity relationships of 5-substituted-2-[(3,5-dinitrobenzyl)sulfanyl]-1,3,4-oxadiazoles and 1,3,4-thiadiazoles as a new class of antituberculosis agents.
A review of the current state of the art of physiologically-based tests for measuring human dermal in vitro bioavailability of polycyclic aromatic hydrocarbons (PAH) in soil
Polycyclic Aromatic Hydrocarbons are classed as Persistent Organic Pollutants, a large group of compounds that share similar characteristics.
Simulations Plus Releases KIWI Version 1.5
A new modeling visualization experience
QSAR-based Prediction of Ames Mutagenicity for ICH M7 Submissions
The “Ames test”, originally developed by Bruce Ames and his group, is a way to measure the mutagenic potential of chemicals.1 It uses strains of Salmonella typhimurium and Escherichia coli as an...
Beyond IC50 and simple PK models – Considerations for discovery chemists
While developing the Simulation Module [1] – an in silico tool for conducting PK simulations based on the Advanced Compartmental Absorption and Transit (ACAT™) model [2] – we have discovered a handful of...
Innate immune signaling through differential RIPK1 expression promote tumor progression in head and neck squamous cell carcinoma
Head and neck squamous cell carcinoma (HNSCC) is a devastating disease for which new treatments, such as immunotherapy are needed.
Mechanistic Modeling Predicts Drug-Induced HyperbilirubinemiaThat Involves Inhibition Of Enzymes And Transporters
Elevated serum ALT and bilirubin indicates high risk of fatal drug-induced liver injury. However, drugs also can increase serum bilirubin in the absence of hepatic injury by inhibiting enzymes and/or transporters.
A historical perspective from Alison Boeckmann
Prior to 1978, PK data was obtained from drugs that were tested on healthy young volunteers (typically medical students).
in silico Prediction of Oral Bioavailability
Oral bioavailability (F%) is an important pharmacokinetic property that can determine the fate of a compound in clinical trials. Predicting F% directly from the 2D structure of the molecule prior to first…
Pharmacokinetic evaluation of cefdinir-loaded floating alginate beads in rabbits using LC–MS/MS
The present investigation aims to compare the pharmacokinetic parameters of Cefdinir in rabbits, from floating alginate (an anionic polysaccharide obtained from cell walls of brown algae) beads and...
Unified dissolution / precipitation model and its use predicting absorption
This webinar will focus on the description of a novel mechanistic mathematical model developed to describe in vitro dissolution and precipitation data and how the model can be used in a wider PBPK framework...
Disease specific modeling: simulation of the pharmacokinetics of meloxicam and ibuprofen in disease state vs. healthy conditions
Studies have shown altered pharmacokinetic patterns (PK) in patient suffering from acute pain.
Comparative human in-vivo study of an immediate release tablet over-encapsulated by gelatin and hydroxypropyl methyl cellulose capsules – impact of dissolution rate on bioequivalence
Rapid and consistent in-vivo drug dissolution is critical for drug absorption. In-vitro dissolution tests are used to predict in-vivo disintegration and dissolution properties of drug products.
Efficacy, safety, tolerability and population pharmacokinetics of tedizolid, a novel antibiotic, in Latino patients with acute bacterial skin and skin
Acute bacterial skin and skin structure infections are caused mainly by Gram-positive bacteria which are often treated with intravenous vancomycin, daptomycin, or linezolid, with potential step down to oral linezolid for outpatients.