Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN

Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN

Publication: ChemMedChem
Software: MedChem Studio™

This work describes a collaborative effort to define and apply a protocol for the rational selection of a general-purpose screening library, to be used by the screening platforms affiliated with the EU-OPENSCREEN initiative.

Mechanistic Modeling Reveals the Critical Knowledge Gaps in Bile Acid-Mediated DILI

Mechanistic Modeling Reveals the Critical Knowledge Gaps in Bile Acid-Mediated DILI

Publication: CPT Pharmacometrics Syst Pharmacol
Software: DILIsym®
Division: DILIsym Services

Bile salt export pump (BSEP) inhibition has been proposed to be an important mechanism for drug-induced liver injury (DILI). 

Physiologically based pharmacokinetic modeling for assessing the clinical drug-drug interaction of alisporivir

Physiologically based pharmacokinetic modeling for assessing the clinical drug-drug interaction of alisporivir

Publication: Eur J Pharm Sci
Software: ADMET Predictor®

Alisporivir is a novel cyclophilin-binding molecule with potent anti-hepatitis C virus (HCV) activity. In vitro data from human liver microsomes suggest that alisporivir is a substrate and a time-dependent inhibitor (TDI) of CYP3A4.

Translational PK/PD modeling for cardiovascular safety assessment of drug candidates: Methods and examples in drug development

Translational PK/PD modeling for cardiovascular safety assessment of drug candidates: Methods and examples in drug development

Publication: J Pharmacol Toxicol Methods
Software: GastroPlus®

Cardiovascular toxicity is a significant cause of candidate failure in drug development. Pharmacokinetic/pharmacodynamic (PK/PD) modeling may reduce attrition by improving the understanding...

Synthesis and in silico studies of pyrrolidine sulfonamide based dipeptides as ß-gluscosidase inhibitors

Synthesis and in silico studies of pyrrolidine sulfonamide based dipeptides as ß-gluscosidase inhibitors

Publication: Ann Pharm Fr
Software: ADMET Predictor®

A series of novel pyrrolidine sulfonamide derivatives were designed, synthesized and screened in silico for their β-gluscosidase inhibitory activity.

Characterization of preclinical in vitro and in vivo ADME properties and prediction of human PK using a physiologically-based pharmacokinetic model for YQA-14, a new dopamine D3 receptor antagonist candidate for treatment of drug addiction

Characterization of preclinical in vitro and in vivo ADME properties and prediction of human PK using a physiologically-based pharmacokinetic model for YQA-14, a new dopamine D3 receptor antagonist candidate for treatment of drug addiction

Publication: Biopharm Drug Dispos
Software: GastroPlus®

YQA-14 is a novel and selective dopamine D3 receptor antagonist, with potential for the treatment of drug addiction. However, earlier compounds in its structural class tend to have poor oral bioavailability.

Effects of novel cathepsin K inhibitor ONO-5334 on bone resorption markers: a study of four sustained release formulations with different pharmacokinetic patterns

Effects of novel cathepsin K inhibitor ONO-5334 on bone resorption markers: a study of four sustained release formulations with different pharmacokinetic patterns

Publication: J Bone Miner Metab
Software: GastroPlus®

The purpose of the study was clarify the effect of the cathepsin K inhibitor ONO 5334 on bone resortion markers using sustained release(SR) formulations with different pharmacokinetic (PK) patterns, and identify the optimal SR formulation.

Using beta binomials to estimate classification uncertainty for ensemble models

Using beta binomials to estimate classification uncertainty for ensemble models

Publication: J Cheminform
Software: ADMET Predictor®
Division: Simulations Plus

Quantitative structure-activity (QSAR) models have enormous potential for reducing drug discovery and development costs as well as the need for animal testing.