To develop a mechanistic mathematical model for analysis of in vitro permeability assays that accounts for all mechanisms contributing to observed apparent permeability: passive paracellular and…
Simulating the Disposition of Budesonide from Dry Powder Inhalers (DPIs) and Nebulizers
Objective: To simulate and predict the absorption and pharmacokinetics (PK) of budesonide following orally‐inhaled (OIN) i.e. respiratory administration across multiple formulations and/or devices.
Modeling Disposition of Budesonide Following Intravenous and Oral Administration in Healthy Adult Subjects
Objective: To simulate and predict the absorption and pharmacokinetics(PK) of budesonide following intravenous(IV) and oral(PO) administrations.
Population Pharmacokinetic Evaluation of Eslicarbazepine Acetate for Adjunctive Therapy in Refractory Partial Onset Seizures
Eslicarbazepine acetate (ESL) is a once-daily antiepileptic drug (AED) that is converted to eslicarbazepine, the primary active metabolite of ESL, after oral administration. A population…
A High-Throughput Screen against Pantothenate Synthetase (PanC) Identifies 3-Biphenyl-4-Cyanopyrrole-2-Carboxylic Acids as a New Class of Inhibitor with Activity against Mycobacterium tuberculosis
The enzyme pantothenate synthetase, PanC, is an attractive drug target in Mycobacterium tuberculosis. It is essential for the in vitro growth of M. tuberculosis and for survival of the bacteria...
Assessing the Risk of pH-Dependent Absorption for New Molecular Entities: A Novel in Vitro Dissolution Test, Physicochemical Analysis, and Risk Assessment Strategy
Weak base therapeutic agents can show reduced absorption or large pharmacokinetic variability when coadministered with pH-modifying agents, or in achlorhydria disease states, due to...
Purely in-silico BCS classification: Science based quality standards for the world’s drugs
BCS classification is a vital tool in the development of both generic and innovative drug products. The purpose of this work was to provisionally classify the world's top selling oral drugs...
Our Move to New Offices
“Thirty minutes until system shut-down” was the announcement over the loudspeaker that signaled the start of the move to new office space.
Simulations Plus Announces Another Quarterly Cash Dividend Increase
Cash dividend increased to $0.04 per share
Comparison of in silico models for prediction of mutagenicity
Using a dataset with more than 6000 compounds, the performance of eight quantitative structure activity relationships (QSAR) models was evaluated: ACD/Tox Suite, Absorption, Distribution...
U.S. FDA Adds Licenses of GastroPlus™ Software
Office of Clinical Pharmacology Interested in Program’s Drug-Drug Interaction Capabilities
Bayer pKa Collaboration Webinar
In this webinar, we present a new in silico multiprotic pKa prediction tool with upgraded functionality, improved prediction accuracy and significantly expanded applicability domain.
A Simplified PBPK Modeling Approach for Prediction of Pharmacokinetics of Four Primarily Renally Excreted and CYP3A Metabolized Compounds During Pregnancy
During pregnancy, a drug's pharmacokinetics may be altered and hence anticipation of potential systemic exposure changes is highly desirable.
Incorporation of Physiologically Based Pharmacokinetic Modeling in the Evaluation of Solubility Requirements for the Salt Selection Process: A Case Study Using Phenytoin
In the pharmaceutical industry, salt is commonly used to improve the oral bioavailability of poorly soluble compounds. Currently, there is a limited understanding on the solubility...
Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds
Water-solubility is an important physicochemical property in pharmaceutical and environmental studies. We assessed the performance of five predictive computer models: ACD/PhysChem History...
Is the full potential of the Biopharmaceutics Classification System reached?
In this paper we analyse how the biopharmaceutics classification system (BCS) has been used to date. A survey of the literature resulted in a compilation of 242 compounds for which BCS classes were reported.
Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters
Medicinal chemists are facing an increasing challenge to deliver safer and more effective medicines. An appropriate balance between drug-like properties such as solubility, permeability, metabolic stability...
In vivo Dissolution and Precipitation
This webinar, hosted by the GastroPlus User Group, focuses on the simulation of in vivo dissolution and precipitation based on in vitro experimental data using GastroPlus, with the goal to provide better predictive oral absorption kinetics.
Profiling Biopharmaceutical Deciding Properties of Absorption of Lansoprazole Enteric-Coated Tablets Using Gastrointestinal Simulation Technology
The aim of the present study was to correlate in vitro properties of drug formulation to its in vivo performance, and to elucidate the deciding properties of oral absorption.
Tedizolid Population Pharmacokinetics, Exposure-Response, and Target Attainment
Tedizolid phosphate is a novel antibiotic prodrug rapidly converted by phosphatases to its active moiety tedizolid after administration. Tedizolid is 4-16 fold more potent in vitro than linezolid against…