Exploring Artificial Intelligence’s Potential to Enhance Conventional Anticancer Drug Development

Exploring Artificial Intelligence’s Potential to Enhance Conventional Anticancer Drug Development

Publication: Drug Development Research
Software: ADMET Predictor®

Cancer affects one in three to four people globally, with over 20 million new cases and 10 million deaths annually, projected to rise to 35 million cases by 2050. Developing effective cancer treatments is crucial, but the drug discovery process is a highly complex and expensive endeavor, with success rates sitting well below 10% for oncologic therapies

Whole-Body Disposition and Metabolism of [14C]-2,4,4′-Trichlorobiphenyl (PCB28) Following Lung Administration in Rats

Whole-Body Disposition and Metabolism of [14C]-2,4,4′-Trichlorobiphenyl (PCB28) Following Lung Administration in Rats

Publication: Environmental Science & Technology
Software: ADMET Predictor®

Toxicities of lower-chlorinated biphenyls (LC-PCBs) have drawn increasing attention due to growing evidence of their presence in school indoor air, with 2,4,4′-trichlorobiphenyl (PCB28) being a prevalent congener.

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).