This webinar provides an introduction to an in silico lead optimization process that begins with high throughput screening data via class generation, R-group analysis, scaffold hopping, activity cliff detection...
Simulation of the pharmacokinetics of bisoprolol in healthy adults and patients with impaired renal function using whole-body physiologically based pharmacokinetic modeling
To develop and evaluate a whole-body physiologically based pharmacokinetic (WB-PBPK) model of bisoprolol and to simulate its exposure and disposition...
Design, Synthesis and Testing of Novel Antimalarial Drug Leads Using in silico Tools
The World Health Organization has estimated that over 200 million people suffered from malaria in 2010 and that over 600,000 people died from it that year [1]. Growing problems with resistance to existing anti…
PBPK Model Simulation of CYP3A4 and Transporter Mediated Drug-drug Interactions Involving Erythromycin
Erythromycin, a macrolide antibiotic, is cleared primarily by cytochrome P450-3A4 metabolism to the N-demethylated metabolite and C-formaldehyde. Its uptake into hepatocytes is mediated by organic…
Novel Antimalarial Drug Candidates Generated in silico by Analysis of Public HTS Data
Carry out a prospective experiment to demonstrate the ability of in silico drug design tools to design new lead drug candidates from phenotypic screening data.
Prediction of Amoxicillin Pharmacokinetics in Populations with Altered Renal Function
Purpose of the study was to predict amoxicillin pharmacokinetics in populations with altered renal function to further validate an absorption/PBPK model for amoxicillin.
Physiologically Based Pharmacokinetic (PBPK) Modeling of Amoxicillin Absorption and Pharmacokinetics
Purpose of the study was to develop a PBPK model for amoxicillin incorporating saturable transport processes affecting the drug’s absorption and distribution.
PBPK Modeling of Erythromycin Absorption and Disposition Mediated by Transporters in Humans
Erythromycin, a macrolide antibiotic, is cleared primarily by cytochrome P450-3A4 metabolism. Its uptake into enterocytes and hepatocytes is mediated by organic anion transporter (OAT) and organic anion…
Simulations Plus Joins European Consortium on Development of Oral Bioavailability Tools (OrBiTo)
Simulations Plus is the only non-European company invited to consortium
Pharmacokinetics and Pharmacodynamics of Phase II Drug Metabolizing / Antioxidant Enzymes Gene Response by Anti-cancer Agent Sulforaphane in Rat Lymphocytes
This study assesses the pharmacokinetics (PK) and pharmacodynamics (PD) of Nrf2-mediated increased expression of phase II drug metabolizing enzymes (DME)...
In vitro to in vivo extrapolation and species response comparisons for drug-induced liver injury (DILI) using DILIsym™: a mechanistic, mathematical model of DILI.
Drug-induced liver injury (DILI) is not only a major concern for all patients requiring drug therapy, but also for the pharmaceutical industry.
Effects of parabens on adipocyte differentiation
Parabens are a group of alkyl esters of p-hydroxybenzoic acid that include methylparaben, ethylparaben, propylparaben, butylparaben, and benzylparaben.
Simulations Plus Reports Preliminary Revenues for Fourth Fiscal Quarter and FY2012
Pharmaceutical Software and Services Revenues Increase 14.9% for Record 4th Quarter, up 8.1% for the Record Fiscal Year
The Use of Modeling Tools to Drive Efficient Oral Product Design
Modeling and simulation of drug dissolution and oral absorption has been increasingly used over the last decade to understand drug behavior in vivo based on the physicochemical properties of Active...
Preclinical Assessment of the Absorption and Disposition of the Phosphatidylinositol 3-Kinase/Mammalian Target of Rapamycin Inhibitor GDC-0980 and Prediction of Its Pharmacokinetics and Efficacy in Human
The objectives of these studies were to characterize the absorption and disposition of GDC-0980 and assess its efficacy in an MCF7-neo/HER2 human breast cancer xenograft model in immunocompromised mice.
Application of PBPK modeling to predict human intestinal metabolism of CYP3A substrates – An evaluation and case study using GastroPlus™
First pass metabolism in the intestinal mucosa is a determinant of oral bioavailability of CYP3A substrates and so the prediction of intestinal availability (Fg) of potential drug candidates is important.
Comparison of in vitro–in vivo release of Risperdal® Consta® microspheres
The objective was to investigate the relationship between in vitro and in vivo release of commercial Risperdal® Consta® microspheres.
Regioselective oxidation of phospho-NSAIDs by human cytochrome P450 and flavin monooxygenase isoforms: implications for their pharmacokinetic properties and safety
Phospho-ibuprofen (MDC-917) and phospho-sulindac (OXT-328) are highly effective in cancer and arthritis treatment in preclinical models. Here, we investigated their metabolism by...
Predicting feasibility and characterizing performance of extended-release formulations using physiologically based pharmacokinetic modeling
This review presents nine case studies where physiologically based pharmacokinetic modeling has been used in the design and development of extended-release formulations.
Enhanced evaluation of selective androgen receptor modulators in vivo
Selective androgen receptor modulators (SARMs) are a class of drugs that control the activity of the androgen receptor (AR), which mediates the response to androgens, in a...