In vitro and in vivo experimental models are frequently used to assess a new chemical entity's (NCE) biopharmaceutical performance risk for food effect (FE) in humans.
Development and validation of in vitro-in vivo correlation (IVIVC) for estradiol transdermal drug delivery systems
The objective of this study was to develop a level A in vitro-in vivo correlation (IVIVC) for drug-in-adhesive (DIA) type estradiol transdermaldrug delivery systems (TDDS).
Virtual tests for new therapies (From Bayer Research)
When researchers design a new drug product, they have to know exactly what will happen to the active ingredient once it is inside the body.
Prediction of Oral Bioavailability in silico
A database of 62 drugs including oral bioavailability (F%) and dose was constructed: All compounds’ reported major clearance pathways (MCP) were CYP-mediated, For 43 drugs with more than one reported value...
Applications and considerations of drug exposure predictions in pediatric
This GastroPlus™ User Group webinar will focus on special considerations when performing pediatric PBPK modeling in GastroPlus™.
What’s New in ADMET Predictor™ 7.2?
Two new models, fraction unbound to liver microsomes and unbound human liver microsomal intrinsic clearance, were added to ADMET Predictor 7.2.
Implementing Toxicity Testing in the 21st Century (TT21C): Making safety decisions using toxicity pathways, and progress in a prototype risk assessment
Risk assessment methodologies in toxicology have remained largely unchanged for decades. The default approach uses high dose animal studies, together with human exposure estimates...
Toward Progressive Reporting of Modeling and Simulation Results – Part 1: Analysis of KIWI™ Metadata
Technical reports for pharmacometric modeling provide comprehensive documentation, typically including data assembly methods and disposition, modeling strategy, and analysis results. These reports, however…
Marine Drug Discovery Database (MDDD) – A Database of In silico Predicted Physico-Chemical, Drug Likeness and Toxicological Properties of Marine Compounds
Marine is one of the largest and richest natural resources of bioactive compounds.
What’s New In GastroPlus™ 9.0?
This informative webinar covers the new features in the latest version of GastroPlus™ 9.0.
Simulations Plus Releases ADMET Predictor Version 7.2
Enhances synergy between predicted properties and GastroPlus™ Version 9.0 modeling capabilities
Predicting the extent of metabolism using in vitro permeability rate measurements and in silico permeability rate predictions
The Biopharmaceutics Drug Disposition Classification System (BDDCS) can be utilized to predict drug disposition, including interactions with other drugs and transporter or metabolizing enzyme effects based...
An in silico expert system for the identification of eye irritants
This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test.
Discovery of a Potent, Orally Available Dual CysLT1 and CysLT2 Antagonist with Dicarboxylic Acid
A potent, orally available dual CysLT1 and CysLT2 receptor antagonist with a dicarboxylic acid is described. 4-(3-(Carboxymethyl)-4-{(E)-2-[4-(4-phenoxybutoxy)phenyl]vinyl}-1H-indol-1-yl)butanoic acid...
Development of a Novel Oral Cavity Compartmental Absorption and Transit Model for Sublingual Administration: Illustration with Zolpidem
Intraoral (IO) delivery is an alternative administration route to deliver a drug substance via the mouth that provides several advantages over conventional oral dosage forms.
Simulations Plus Releases GastroPlus Version 9.0
Important new features expand market for flagship software product
In silico prediction of hERG inhibition
The voltage-gated potassium channel encoded by hERG carries a delayed rectifying potassium current (IKr) underlying repolarization of the cardiac action potential.