QSAR-based Physiologically Based Pharmacokinetic (PBPK) Modeling for 34 Fentanyl Analogs: Model Validation, Human Pharmacokinetic Prediction and Abuse Risk Insights

QSAR-based Physiologically Based Pharmacokinetic (PBPK) Modeling for 34 Fentanyl Analogs: Model Validation, Human Pharmacokinetic Prediction and Abuse Risk Insights

Publication: Front Pharmacol
Software: GastroPlus®

Fentanyl analogs, as emerging new psychoactive substances (NPS), pose a global public health threat due to widespread abuse, high toxicity, and frequent overdose fatalities.

Expanding ADMET Predictor®’s Chemical Space: Enhanced bRo5 and Chameleon Molecule Predictions for HTPK

Expanding ADMET Predictor®’s Chemical Space: Enhanced bRo5 and Chameleon Molecule Predictions for HTPK

Conference: PhysChem Forum
Software: ADMET Predictor®
Division: Cheminformatics

ADMET Predictor has been enhanced to accurately predict properties of beyond Rule-of-Five (bRo5) molecules, including macrocycles and PROTACs.

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

What, This “Base” Is Not a Base? Common Misconceptions about Aqueous Ionization That May Hinder Drug Discovery and Development

Authors: Fraczkiewicz R
Publication: Journal of Medicinal Chemistry
Software: ADMET Predictor®
Division: Cheminformatics

The challenges of modern medicinal chemistry increase with the complexity of the chemical compounds studied.

Pharmacomicrobiomics

Pharmacomicrobiomics

Publication: Clinical Pharmacology & Therapeutics

Oral medications encounter gut commensal microbes that participate directly and indirectly in drug effects through metabolism, interactions with drug metabolites, or production of substrates that compete with drugs for drug-metabolizing enzymes, consequently influencing drug pharmacokinetics.

Physiologically Based Pharmacokinetic Modeling of Efavirenz Nanoparticles: from Animal Model to Human Extrapolation

Physiologically Based Pharmacokinetic Modeling of Efavirenz Nanoparticles: from Animal Model to Human Extrapolation

Publication: ACS Omega
Software: GastroPlus®

The present work aims to establish a formulation-specific, physiologically based pharmacokinetic (PBPK) model for efavirenz (EFV) nanocrystals that have shown increased dissolution and were produced ...

A Framework for Computing TK-equivalence Using a Large Number of Environmental Compounds

A Framework for Computing TK-equivalence Using a Large Number of Environmental Compounds

Conference: EuroTox
Software: ADMET Predictor®
Division: Cheminformatics

The growing imperative to minimize animal testing has driven the adoption of New approach methodologies (NAMs), including read-across (RAx) methodologies.