In vivo metabolic investigation of cetilistat in normal versus pseudo‐germ‐free rats using UPLC‐QTOFMS/MS and in silico toxicological evaluation of its metabolites

In vivo metabolic investigation of cetilistat in normal versus pseudo‐germ‐free rats using UPLC‐QTOFMS/MS and in silico toxicological evaluation of its metabolites

Publication: Biomed Chromatogr
Software: ADMET Predictor®

Cetilistat (CET) is a pancreatic lipase inhibitor approved for management of obesity after the serious adverse effects exhibited by its analogue orlistat.

Integration of in vitro data from three dimensionally cultured HepaRG cells and physiologically based pharmacokinetic modeling for assessment of acetaminophen hepatotoxicity

Integration of in vitro data from three dimensionally cultured HepaRG cells and physiologically based pharmacokinetic modeling for assessment of acetaminophen hepatotoxicity

Publication: Regul Toxicol Pharmacol
Software: GastroPlus®

Selection of appropriate fit-for-purpose in vitro and in silico models is critical for non-animal safety assessment of chemical-induced hepatoxicity.

Quantitative structure–toxicity relationships in translational toxicology

Quantitative structure–toxicity relationships in translational toxicology

Authors: Slavov S, Beger RD
Publication: Current Opinion in Toxicology
Software: ADMET Predictor®

During the past decade, quantitative structure–activity relationship (QSAR) enjoyed an ever-increasing application in various fields including...

Studies on effects of umbelliferon derivatives against periodontal bacteria; antibiofilm, inhibition of quorum sensing and molecular docking analysis

Studies on effects of umbelliferon derivatives against periodontal bacteria; antibiofilm, inhibition of quorum sensing and molecular docking analysis

Publication: Microb Pathogenesis
Software: ADMET Predictor®

Umbelliferon derivatives are exclusively found in plants of Ferula spp. that are commonly used in curing various health concerns related...

Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents

Computational studies of a series of 2-substituted phenyl-2-oxo-, 2-hydroxyl- and 2-acylloxyethylsulfonamides as potent anti-fungal agents

Authors: Isyaku Y, Uzairu A, Uba S
Publication: Heliyon
Software: ADMET Predictor®

Botrytis Cinerea is a plant pathogen that affect a large number of plant species like tomatoes, Lettuce, Grapes, and Strawberries among others...

Establishment of a clinically relevant specification for dissolution testing using physiologically based pharmacokinetic (PBPK) modeling approaches

Establishment of a clinically relevant specification for dissolution testing using physiologically based pharmacokinetic (PBPK) modeling approaches

Publication: Eur J Pharm Biopharm
Software: GastroPlus®

This paper presented how to establish a clinically relevant specification (CRS) using in silico physiologically based pharmacokinetic (PBPK) modeling.

Physiologically-based pharmacokinetic models for children: Starting to reach maturation?

Physiologically-based pharmacokinetic models for children: Starting to reach maturation?

Publication: Pharmacol Ther
Software: GastroPlus®

Developmental changes in children can affect the disposition and clinical effects of a drug, indicating that scaling an...

Alflutinib (AST2818), primarily metabolized by CYP3A4, is a potent CYP3A4 inducer

Alflutinib (AST2818), primarily metabolized by CYP3A4, is a potent CYP3A4 inducer

Publication: Acta Pharmacol Sin
Software: ADMET Predictor®

Alflutinib (AST2818) is a third-generation epidermal growth factor receptor (EGFR) inhibitor that inhibits both EGFR-sensitive mutations and T790M mutations.

(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?

(Q)SAR tools for the prediction of mutagenic properties: Are they ready for application in pesticide regulation?

Publication: Pest Manag Sci
Software: ADMET Predictor®

The assessment of human health risks resulting from the presence of metabolites in groundwater and food residues has become an important element...

Putting deep learning in perspective for pest management scientists

Putting deep learning in perspective for pest management scientists

Authors: Clark RD
Publication: Pest Manag Sci
Software: ADMET Predictor®
Division: PBPK

‘Deep learning’ is causing rapid technological changes in many fields of science, and conjectures about its potential for...

Ensemble modeling highlights importance of understanding parasite-host behavior in preclinical antimalarial drug development

Ensemble modeling highlights importance of understanding parasite-host behavior in preclinical antimalarial drug development

Publication: Scientific Reports

Emerging drug resistance and high-attrition rates in early and late stage drug development necessitate accelerated development of antimalarial compounds.