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.
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.
A First-in-Human Phase I Study of the Oral p38 MAPK Inhibitor, Ralimetinib (LY2228820 Dimesylate), in Patients with Advanced Cancer
Purpose: p38 MAPK regulates the production of cytokines in the tumor microenvironment and enables cancer cells to survive despite oncogenic stress, radiotherapy, chemotherapy...