Tiered approaches for screening and prioritizing chemicals through integration of pharmacokinetics and exposure information with in vitro dose-response data

Tiered approaches for screening and prioritizing chemicals through integration of pharmacokinetics and exposure information with in vitro dose-response data

Authors: Leonard JA, Tan YM
Publication: Computational Toxicology

With the advent of high throughput (HT) methodologies to evaluate hazard and exposure concerns more rapidly and for a greater number of chemicals at a time, in vivo toxicity data is lacking for a large number of chemicals currently on market or in production.

Pharmacodynamic Effects of Sulbactam/Meropenem/Polymyxin-B Combination Against Extremely Drug Resistant Acinetobacter baumannii Using Checkerboard Information

Pharmacodynamic Effects of Sulbactam/Meropenem/Polymyxin-B Combination Against Extremely Drug Resistant Acinetobacter baumannii Using Checkerboard Information

Publication: Microbial Drug Resis
Division: Simulations Plus

Aim: The aims of the study are to evaluate the activity of sulbactam, meropenem, and polymyxin B alone and in combination against six isolates of extremely drug resistant...

Complementary HPLC, in silico toxicity, and molecular docking studies for investigation of the potential influences of gastric acidity and nitrite content on paracetamol safety

Complementary HPLC, in silico toxicity, and molecular docking studies for investigation of the potential influences of gastric acidity and nitrite content on paracetamol safety

Publication: Microchemical J
Software: ADMET Predictor®

This study was initiated for investigating the possible gastro-transformations that may affect the integrity and safety of the most commonly administered analgesic and antipyretic, paracetamol (PCM).

Bridging in vitro dissolution and in vivo exposure for acalabrutinib. Part I. Mechanistic modelling of drug product dissolution to derive a P-PSD for PBPK model input

Bridging in vitro dissolution and in vivo exposure for acalabrutinib. Part I. Mechanistic modelling of drug product dissolution to derive a P-PSD for PBPK model input

Publication: Eur J Pharm Biopharm
Software: GastroPlus®

Drug product dissolution for four batches of acalabrutinib 100 mg capsules were analyzed with in vitro dissolution in various pH conditions and in media containing synthetic surfactant micelles or biorelevant micelles.

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Publication: Chem Rev
Software: ADMET Predictor®

Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides opportunities for the discovery and development of innovative drugs.