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.

Sensitivity Analysis of the Inputs for Bioactivity-Exposure Ratio Calculations in a NAM-based Systemic Safety Toolbox

Sensitivity Analysis of the Inputs for Bioactivity-Exposure Ratio Calculations in a NAM-based Systemic Safety Toolbox

Publication: NAM Journal
Software: GastroPlus®

To support regulatory decision-making without animal testing, Next-Generation Risk Assessment (NGRA) frameworks leverage New Approach Methodologies (NAM).

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.