The purpose of this study was to investigate the suitability of physicochemical parameters of Active Pharmaceutical Ingredients (APIs) as input functions for the Advanced Compartmental Absorption and Transit Model...
A cellular conformation-based screen for androgen receptor inhibitors
The androgen receptor (AR), a member of the steroid nuclear receptor family of transcription factors, regulates a wide range of physiological...
Physicochemical properties of the nucleoside prodrug R1626 leading to high oral bioavailability
The nucleoside analog R1479 is a potent and highly selective inhibitor of NS5b-directed hepatitis C virus (HCV) RNA polymerase in vitro.
Hepatocellular binding of drugs: correction for unbound fraction in hepatocyte incubations using microsomal binding or drug lipophilicity data
Analogous to the fraction unbound in microsomes (fumic), fraction unbound in hepatocyte incubations (fuhep) is an important parameter in the prediction of intrinsic clearance and potential drug-drug interactions.
Dynamic Dissolution Testing To Establish In Vitro/In Vivo Correlations for Montelukast Sodium, a Poorly Soluble Drug
The objectives of the study was to develop a dissolution test method that can be used to predict the oral absorption of montelukast sodium, and to establish an in vitro/in vivo correlation (IVIVC) using computer simulations.
Applications of Physiologically Based Absorption Models in Drug Discovery and Development
This article describes the use of physiologically based models of intestinal drug absorption to guide the research and development of new drugs.
Pre-clinical pharmacokinetics of UK-453,061, a novel non-nucleoside reverse transcriptase inhibitor (NNRTI), and use of in silico physiologically based prediction tools to predict the oral pharmacokinetics of UK-453,061 in man
UK-453,061 is a novel second-generation non-nucleoside reverse transcriptase inhibitor (NNRTI). Following intravenous bolus administration of UK-453,061 in male rat and infusion administration in dog...
Application of Gastrointestinal Simulation for Extensions for Biowaivers of Highly Permeable Compounds
The goal of this study was to apply gastrointestinal simulation technology and integration of physiological parameters to predict biopharmaceutical drug classification.
The effect of age, gender, and body mass index on the pharmacokinetics and pharmacodynamics of vildagliptin in healthy volunteers
What is already known about this subject. Vildagliptin is a new, potent, and selective inhibitor of DPP-4. The efficacy and safety of vildagliptin in type 2 diabetes has been...
Drug Lipophilicity and Microsomal Protein Concentration as Determinants in the Prediction of the Fraction Unbound in Microsomal Incubations
The current study was undertaken to elucidate the relative utility of these prediction tools over a range of drug lipophilicity and microsomal protein concentration.
Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism
In the lead optimization process, medicinal chemists must consider various chemical properties of active compounds, including ADME/Tox properties, and find the best compromise among these.
A critical evaluation of fasted state simulating gastric fluid (FaSSGF) that contains sodium lauryl sulfate and proposal of a modified recipe.
The aim of this work is to evaluate one of the most commonly used fasted state simulating gastric fluids (FaSSGFs), which contains sodium lauryl sulfate (SLS) (FaSSGFSLS), and propose a more appropriate...
Exposure response analyses of tigecycline efficacy in patients with complicated intra-abdominal infections
Exposure-response analyses were performed to test the microbiological and clinical efficacies of tigecycline in complicated intra-abdominal infections where...
Design and implementation of cell-based assays to model human disease
Cell-based assays, if appropriately designed, can be used to rapidly identify molecular mechanisms of human disease and develop novel therapeutics. In the last 20 years...
Prediction of Log P with Property‐Based Methods
This first systematic overview for more than a decade is tailor-made for the medicinal chemist.
Prediction of Human Pharmacokinetics Using Physiologically Based Modeling: A Retrospective Analysis of 26 Clinically Tested Drugs
The aim of this study was to evaluate different physiologically based modeling strategies for the prediction of human pharmacokinetics.
Population pharmacokinetic meta-analysis of trabectedin (ET-743, Yondelis) in cancer patients
To characterise the population pharmacokinetics of trabectedin (ET-743, Yondelis(R)) in cancer patients.
Population pharmacokinetics of (R)-albuterol and (S)-albuterol in pediatric patients aged 4-11 years with asthma
To characterize the population pharmacokinetics (PK) of (R)- and (S)-albuterol in pediatric asthmatics using a model that supports a sparse blood sampling strategy.
Targeting Plague Virulence Factors: A Combined Machine Learning Method and Multiple Conformational Virtual Screening for the Discovery of Yersinia Protein Kinase A Inhibitors
Yersinia spp. is currently an antibiotic resistance concern and a re-emerging disease.