Prediction model for milk transfer of drugs by primarily evaluating the area under the curve using QSAR/QSPR

Prediction model for milk transfer of drugs by primarily evaluating the area under the curve using QSAR/QSPR

Authors: Maeshima T, Yoshida S, Watanabe M, Itagaki F
Publication: Pharm Res
Keywords: admet predictor, artificial intelligence, machine learning, neural networks, pregnancy, structure-activity relationship
Software: ADMET Predictor®

Information on milk transferability of drugs is important for patients who wish to breastfeed. The purpose of this study is to develop a prediction model for milk-to-plasma...

Quickening the Pace of Drug Discovery with AI
  • Blog

Quickening the Pace of Drug Discovery with AI

Authors: Levine D, Jamois E, Lawless M, Jones J
Keywords: admet predictor, AIDD, Artificial Intelligence-driven Drug Discovery (AIDD), gastroplus, machine learning, PBPK modeling
Software: ADMET Predictor®, GastroPlus®

“The integration of our industry-leading ADMET Predictor and GastroPlus® mechanistic PBPK simulations into the initial generative chemical design process is what sets us apart from other machine learning drug design companies,” says AIDD Principal Scientist and former City of Hope Professor Jeremy Jones. “Our platform offers everything a medicinal chemist would want, at incredible speed.”

Lowly-buffered biorelevant dissolution testing is not necessarily biopredictive of human bioequivalence study outcome: Relationship between dissolution and pharmacokinetics

Lowly-buffered biorelevant dissolution testing is not necessarily biopredictive of human bioequivalence study outcome: Relationship between dissolution and pharmacokinetics

Authors: Matsui K, Nakamichi K, Nakatani M, Yoshida H, Yamashita S, Yokota S
Publication: Int J Pharm
Keywords: ACAT, bioequivalence, biopharmaceutics, dissolution method, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based pharmacokinetics, vbe
Software: GastroPlus®

It has been revealed that buffer capacity of aspirated human intraluminal fluid is much lower than that of in vitro compendial dissolution media. Since buffer capacity signif

Investigating bile acid-mediated cholestatic drug-induced liver injury using a mechanistic model of multidrug resistance protein 3 (MDR3) inhibition

Investigating bile acid-mediated cholestatic drug-induced liver injury using a mechanistic model of multidrug resistance protein 3 (MDR3) inhibition

Authors: Beaudoin J, Yang K, Adiwidjaja J, Taneja G, Watkins PB, Siler SQ, Howell BA, Woodhead JL
Publication: Frontiers in Pharmacology
Keywords: bile acids, cholangiocyte toxicity, cholehepatic, MDR3, MDR3 inhibition
Software: DILIsym®
Division: Simulations Plus

Inhibition of the canalicular phospholipid floppase multidrug resistance protein 3 (MDR3) has been implicated in cholestatic drug-induced liver injury (DILI), which is clinically...

Physiologically Based Biopharmaceutics Modeling of Food Effect for Basmisanil: A Retrospective Case Study of the Utility for Formulation Bridging

Physiologically Based Biopharmaceutics Modeling of Food Effect for Basmisanil: A Retrospective Case Study of the Utility for Formulation Bridging

Authors: Belubbi T, Bassani D, Stillhart C, Parrott N
Publication: Pharmaceutics
Keywords: ACAT, bioequivalence, biopharmaceutics, fed state, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based pharmacokinetics, vbe
Software: GastroPlus®

Basmisanil, is a lipophilic drug substance, exhibiting poor solubility and good permeability (BCS class 2). A validated physiologically based biopharmaceutics model (PBBM)...