A robust, viable, and resource sparing HPLC-based logP method applied to common drugs

A robust, viable, and resource sparing HPLC-based logP method applied to common drugs

Publication: Int J Pharm
Software: ADMET Predictor®

Reliable, experimentally determined partition coefficient P (logP) for most drugs are often unavailable in the literature. Many values are from in silico predictions and may not accurately reflect drug lipophilicity.

Microfluidic technology and simulation models in studying pharmacokinetics during pregnancy

Microfluidic technology and simulation models in studying pharmacokinetics during pregnancy

Publication: Front Pharmacol
Software: GastroPlus®

Preterm birth rates and maternal and neonatal mortality remain concerning global health issues, necessitating improved strategies for testing therapeutic compounds during pregnancy.

ADME characterization and PBK model development of 3 highly protein-bound UV filters through topical application

ADME characterization and PBK model development of 3 highly protein-bound UV filters through topical application

Publication: Toxicol Sci
Software: GastroPlus®

Estimating human exposure in the safety assessment of chemicals is crucial. Physiologically based kinetic (PBK) models which combine information on exposure, physiology, and chemical properties...

AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously

AIDD, an interactive AI-driven drug design system that uses molecular evolution and mechanistic pharmacokinetic simulation to optimize multiple property objectives simultaneously

Publication: Journal of Computer-Aided Molecular Design
Division: PBPK

Computer-aided drug design has advanced rapidly in recent years, and multiple instances of in silico designed molecules advancing to the clinic have...

Researchers Use the Simulations Plus DILIsym® Platform to Predict Safety of Combined CBD and VPA Treatment

Researchers Use the Simulations Plus DILIsym® Platform to Predict Safety of Combined CBD and VPA Treatment

Software: DILIsym®

Elevated ALT levels during clinical trials led researchers to use quantitative systems toxicology (QST) software to better understand potential underlying mechanisms

Training the next generation of pharmacometric modelers: a multisector perspective

Training the next generation of pharmacometric modelers: a multisector perspective

Publication: J Pharmacokinet Pharmacodyn

The current demand for pharmacometricians outmatches the supply provided by academic institutions and considerable investments are made to develop the competencies of these scientists on-the-job.

Physiologically based pharmacokinetic model combined with reverse dose method to study the nephrotoxic tolerance dose of tacrolimus

Physiologically based pharmacokinetic model combined with reverse dose method to study the nephrotoxic tolerance dose of tacrolimus

Publication: Arch Toxicol
Software: GastroPlus®

Nephrotoxicity is the most common side effect that severely limits the clinical application of tacrolimus (TAC), an immunosuppressive agent used in kidney transplant patients.

The In Vitro, In Vivo, and PBPK Evaluation of a Novel Lung-Targeted Cardiac-Safe Hydroxychloroquine Inhalation Aerogel

The In Vitro, In Vivo, and PBPK Evaluation of a Novel Lung-Targeted Cardiac-Safe Hydroxychloroquine Inhalation Aerogel

Publication: AAPS PharmSciTech
Software: GastroPlus®

Hydroxychloroquine (HCQ) was repurposed for COVID-19 treatment. Subtherapeutic HCQ lung levels and cardiac toxicity of oral HCQ were overcome...

PB2205: A Mechanistic Absorption and Pharmacokinetic Model of Covalent BTK Inhibitor TL-895: Influence of Food and Acid Reducing Agents

PB2205: A Mechanistic Absorption and Pharmacokinetic Model of Covalent BTK Inhibitor TL-895: Influence of Food and Acid Reducing Agents

Publication: Hemasphere
Software: ADMET Predictor®

L-895 is a highly potent, orally available, selective, covalent inhibitor of Bruton tyrosine kinase (BTK) and bone marrow tyrosine kinase X-linked (BMX)...

Assessing Liver Effects of Cannabidiol and Valproate Alone and in Combination Using Quantitative Systems Toxicology

Assessing Liver Effects of Cannabidiol and Valproate Alone and in Combination Using Quantitative Systems Toxicology

Publication: Clin Pharmacol Ther
Software: DILIsym®

In clinical trials of cannabidiol (CBD) for the treatment of seizures in patients with Dravet syndrome, Lennox-Gastaut syndrome, and tuberous sclerosis complex, elevations in serum alanine...

Discovering Negative Allosteric Modulators of Frizzled 4 Receptor Using the NPASS Database

Discovering Negative Allosteric Modulators of Frizzled 4 Receptor Using the NPASS Database

Authors: Ni L
Publication: Saint Joseph’s University ProQuest Dissertations Publishing
Software: ADMET Predictor®

The class F G protein-coupled receptors (GPCRs) consists of the Smoothened receptor (SMO) and 10 Frizzled receptors (FZDs).

The Organophosphate Esters Used as Flame Retardants and Plasticizers Affect H295R Adrenal Cell Phenotypes and Functions

The Organophosphate Esters Used as Flame Retardants and Plasticizers Affect H295R Adrenal Cell Phenotypes and Functions

Authors: Li Z, Robaire B, Hales BF
Publication: Endocrinology
Software: ADMET Predictor®

Adverse effects associated with exposure to brominated flame retardants have led to regulations for their use and their replacement with organophosphate esters (OPEs).

In Silico Modeling Approaches Coupled with In Vitro Characterization in Predicting In Vivo Performance of Drug Delivery System Formulations

In Silico Modeling Approaches Coupled with In Vitro Characterization in Predicting In Vivo Performance of Drug Delivery System Formulations

Authors: Kambayashi A
Publication: Molecular Pharmaceutics
Software: GastroPlus®

Optimization of the in vivo performance of dosage forms in humans is essential in developing not only conventional formulations but also drug delivery system (DDS) formulations.