Compromised oral drug absorption, due to poor aqueous solubility, is one of the major challenges faced by the pharmaceutical industry in the drug discovery and development process.
Mechanistic understanding of bioenabling formulation approaches to improve oral bioavailability using porcine in vivo and in silico models
With the ever-increasing prevalence of poorly soluble compounds in drug development pipelines, the identification of compounds with poor ‘developability’ owing to sub-optimal absorption properties...
Computer Assisted Drug Design of Tinosporide for treatment of Cancer: a Combined Density Functional and Molecular Docking Study
This article discusses theory behind the most important methods and recent successful applications of halogen-directed tinosporide, ligand-based methods use only ligand information...
Modeling and Simulations to Support Dose Selection for Eslicarbazepine Acetate Therapy in Pediatric Patients With Partial-Onset Seizures
Modeling and simulations were used to support body weight-based dose selection for eslicarbazepine acetate (ESL) in pediatric subjects aged 4–17 years with
Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods
The assessment of acute toxicity of chemicals by in silico methods is actually done by two methodologies, read-across and QSAR.
Computational Approaches to Develop Isoquinoline Based Antibiotics through DNA Gyrase Inhibition Mechanisms Unveiled through Antibacterial Evaluation and Molecular Docking.
Developing a new antibacterial drug by using (Z/E)‐4‐(4‐substituted‐benzylidene)‐2‐isoquinoline‐1,3(2H,4H)‐diones (5a–h) via DNA gyrase inhibition mechanism is the main aim of this study.
Incorporation of absorption and metabolism into liver toxicity prediction for phytochemicals: A tiered in silico QSAR approach
An increased use of herbal dietary supplements has been associated with adverse liver effects such as elevated serum enzymes and liver failure.
In Silico Characterization of Plant Secondary Metabolites
Plant secondary metabolites are widely used in food technology, industry, and medicinal preparations and play a vital role in plant-environment interactions.
Simulations Plus Subsidiary DILIsym Awarded Grant for up to $1.7 Million For Model Development
Simulations Plus subsidiary DILIsym was awarded a Fast-Track SBIR grant to fund the development of software for predicting drug-induced kidney injury.
Evaluation of Generic Methods to Predict Human Pharmacokinetics Using Physiologically Based Pharmacokinetic Model for Early Drug Discovery of Tyrosine Kinase Inhibitors
Requirements for predicting human pharmacokinetics in drug discovery are increasing. Developing different methods of human pharmacokinetic prediction will facilitate lead optimization, candidate nomination…
The emerging role of physiologically based pharmacokinetic modelling in solid drug nanoparticle translation
The use of solid drug nanoparticles (SDN) has become an established approach to improve drug delivery, supporting enhancement of oral absorption and long-acting administration strategies.
in vitro to in vivo Extrapolation (IVIVE) of Itraconazole Precipitation Using A Biphasic Dissolution Test and Mechanistic Absorption Model
Regulatory agencies have encouraged the use of mechanistic absorption (MAM) and physiologically-based pharmacokinetic (PBPK) modeling to reduce both costs and time to market for new and generic drug products.
Quantitative Structure–Activity Relationship Methods for the Prediction of the Toxicity of Pollutants
Continuous flow of toxic and persistent compounds to the environment is a global health issue. However, assessing the toxic effects of compounds is a difficult task, because some compounds may possess a…
Development of Novel Monoamine Oxidase-B (MAO-B) Inhibitors with Reduced Blood-Brain Barrier Permeability for the Potential Management of Non-Central Nervous System (CNS) Diseases
Studies indicate that MAO-B is induced in peripheral inflammatory diseases. To target peripheral tissues using MAO-B inhibitors that don’t permeate the BBB the MAO-B selective inhibitor deprenyl was remodeled…
Simulations Plus Enters Funded Research Collaboration with Large European Consortium
Enhancements to mechanistic dermal absorption model in GastroPlus™ will target non-pharmaceutical markets
Verubecestat pharmacokinetic and exposure-response results from APECS, a phase 3 trial in prodromal alzheimer’s disease
The BACE inhibitor verubecestat (MK-8931) demonstrated cognitive and functional decline relative to placebo in a 2-year Phase 3 trial of individuals with prodromal AD (APECS; NCT01953601), along with reductions in brain volume and amyloid plaque. Disease progression modeling has demonstrated a lack of dose or exposure dependency in the clinical cognition and function endpoints (see Poster# P1-044)
Glycyrrhizin has a high likelihood to be a victim of drug-drug interactions mediated by hepatic OATP1B1/1B3
Intravenous glycyrrhizin, having anti‐inflammatory and hepatoprotective properties, is incorporated into the management of liver diseases in China.
Mechanistic Modeling of in vitro Assays to Improve in vitro/in vivo Extrapolation
Mechanistic Modeling of in vitro assays to Improve in vitro/in vivo Extrapolation using Membrane Plus
Capturing the applicability of in vitro-in silico membrane transporter data in chemical risk assessment and biomedical research
Costs, scientific and ethical concerns related to animal tests for regulatory decision-makinghave stimulated the development of alternative methods.