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.

Simulation-Guided Dissolution Testing: Coupling DDDPlus™ and GastroPlus® to Predict Aripiprazole Oral Bioperformance

Simulation-Guided Dissolution Testing: Coupling DDDPlus™ and GastroPlus® to Predict Aripiprazole Oral Bioperformance

Publication: Journal of Drug Delivery Science and Technology

Orally administered weakly basic compounds like aripiprazole (ARI) can precipitate in the small intestine due to limited solubility at intestinal pH.

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).

Applications of PBPK Models to Predict Tissue Residues and Extralabel Withdrawal Times of Drugs in Food Animals: Perspectives from the Food Animal Residue Avoidance Databank (FARAD) Program

Applications of PBPK Models to Predict Tissue Residues and Extralabel Withdrawal Times of Drugs in Food Animals: Perspectives from the Food Animal Residue Avoidance Databank (FARAD) Program

Publication: AAPS J
Software: GastroPlus®

Physiologically based pharmacokinetic (PBPK) models are commonly used in human drug discovery and development and human health risk assessment of environmental chemicals.

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 ...

Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications

Indirect Modeling of Post-Prandial Intestinal Lymphatic Uptake of Halofantrine Using PBPK Approaches: Limitations and Implications

Publication: Pharmaceutics

Despite the recognized importance and distinctive characteristics of the intestinal lymphatic pathway in drug absorption, its pharmacokinetic modeling remains largely unexplored.