Predicting pharmacokinetics of anti-cancer drug, famitinib in human using physiologically based pharmacokinetic model

Predicting pharmacokinetics of anti-cancer drug, famitinib in human using physiologically based pharmacokinetic model

Publication: Yao Xue Xue Bao
Software: GastroPlus®

This study is to establish physiologically based pharmacokinetic (PBPK) models of famitinib in rat and monkey, and then to predict the pharmacokinetics and tissue distribution of famitinib in human based on the PBPK models.

Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein

Computational classification models for predicting the interaction of drugs with P-glycoprotein and breast cancer resistance protein

Publication: SAR QSAR Environ Res
Software: ADMET Predictor®

P-glycoprotein (P-gp/ABCB1) and breast cancer resistance protein (BCRP/ABCG2) are two members of the adenosine triphosphate (ATP) binding cassette (ABC) family of transporters which...

Novel Orally Swallowable IntelliCap(®) Device to Quantify Regional Drug Absorption in Human GI Tract Using Diltiazem as Model Drug

Novel Orally Swallowable IntelliCap(®) Device to Quantify Regional Drug Absorption in Human GI Tract Using Diltiazem as Model Drug

Publication: AAPS PharmSciTech
Software: GastroPlus®

Typically, colonic absorption of a drug is mandatory for a sustained release formulation to hold the drug's plasma level for more than 12 or 24 h above the minimum therapeutic plasma concentration (efficacy).

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology to Improve in silico pKa Prediction

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology to Improve in silico pKa Prediction

Publication: J Chem Inf Model
Software: ADMET Predictor®

In a unique collaboration between a software company and a pharmaceutical company, we were able to develop a new in silico pKa prediction tool with outstanding prediction quality.

A combination of pharmacophore modeling, molecular docking, and virtual screening for P2Y12 receptor antagonists from Chinese herbs

A combination of pharmacophore modeling, molecular docking, and virtual screening for P2Y12 receptor antagonists from Chinese herbs

Publication: Canadian J Chem
Software: ADMET Predictor®

P2Y12, a member of the G-protein-coupled receptors, is associated with abnormal platelet aggregation, a condition that contributes to thrombus formation.

Prediction and Comparison of Drug likeliness properties of Primaquine and its structural analogues using In-Silico ADME and Toxicity Prediction Tools

Prediction and Comparison of Drug likeliness properties of Primaquine and its structural analogues using In-Silico ADME and Toxicity Prediction Tools

Publication: J Adv Bioinf Appl Res
Software: ADMET Predictor®

Five primaquine (PQ) analogues have been isolated by peroxydisulfate oxidation and were tested for antimalarial activity against Plasmodium yoelli infected mice.

Three-Dimensional Quantitative Structure-Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis

Three-Dimensional Quantitative Structure-Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field Analysis

Publication: J Pharm Sci
Software: ADMET Predictor®

The pregnane X receptor [PXR (NR1I2)] induces the expression of xenobiotic metabolic genes and transporter genes. In this study, we aimed to establish a computational method for...

Exploring BSEP inhibition-mediated toxicity with a mechanistic model of drug-induced liver injury

Exploring BSEP inhibition-mediated toxicity with a mechanistic model of drug-induced liver injury

Publication: Front Pharmacol
Software: DILIsym®

Inhibition of the bile salt export pump (BSEP) has been linked to incidence of drug-induced liver injury (DILI), presumably by the accumulation of toxic bile acids in the liver.

Novel Physiologically-Based Oral Cavity Model and Its Application for Projection of Clinical Pharmacokinetics of Intermezzo® Sublingual Tablets

Novel Physiologically-Based Oral Cavity Model and Its Application for Projection of Clinical Pharmacokinetics of Intermezzo® Sublingual Tablets

Conference: AAPS
Software: GastroPlus®
Division: PBPK

Intraoral (IO) delivery refers to an alternative administration route that intends to deliver the drug substance through oral mucosa. The intraoral route provides several advantages over conventional...

Prediction of Acyclovir Pharmacokinetics in Pediatric Populations using a Physiologically Based Pharmacokinetic (PBPK) Model

Prediction of Acyclovir Pharmacokinetics in Pediatric Populations using a Physiologically Based Pharmacokinetic (PBPK) Model

Conference: AAPS
Software: GastroPlus®
Division: PBPK

To develop a PBPK model for acyclovir incorporating processes affecting the drug's absorption and distribution after i.v. administration of acyclovir (ACV) as well as its in vivo formation after p.o. admin…

Mechanistic Nucleation and Growth Can Predict Nonlinear Dose-Dependent Precipitation of Enabled Fomulations of Nimodipine in GastroPlus™

Mechanistic Nucleation and Growth Can Predict Nonlinear Dose-Dependent Precipitation of Enabled Fomulations of Nimodipine in GastroPlus™

Conference: AAPS
Software: GastroPlus®
Division: PBPK

Simulation of precipitation can be important for accurate prediction of the absorption of many oral formulations. Amorphous solid dispersions, salt forms, cocrystals, solutions, and nanoparticles all can…