DILIsym is a mechanistic, mathematical model that has been constructed to support pharmaceutical risk assessment and decision making
Applying in silico-in vitro-in vivo Extrapolation (IS-IV-IVE) Techniques to Predict Exposure and Guide Risk Assessment
Applying IS-IV-IVE Techniques to Predict Exposure and Guide Risk Assessment
Pharmacokinetics, Pharmacodynamics, and PKPD Modeling of Curcumin in Regulating Antioxidant and Epigenetic Gene Expression in Healthy Human Volunteers
Curcumin is a major component of the spice turmeric (Curcuma longa), often used in food or as a dietary supplement. Many preclinical studies on curcumin suggest health benefits in many diseases due to its antioxidant/anti-inflammatory and epigenetic effects.
Development of a Quantitative Systems Toxicology Model of Drug-Induced Cholangiocyte Injury in DILIsym
Cholangiocyte injury accounts for a quarter of drug-induced liver injury (DILI) cases and is associated with higher rates of morbidity and mortality than hepatocellular DILI (Chalasani et al., 2015).
Mechanistic analysis and experimental verification of bicarbonate-controlled enteric coat dissolution: Potential in vivo implications
Enteric coatings have shown in vivo dissolution rates that are poorly predicted by traditional in vitro tests, with the in vivo dissolution being considerably slower than in vitro.
Game Changing: The Latest Developments in the Machine Learning/ PBPK/QST Modeling Space
Simulations Plus continues to lead in the areas of PBPK modeling to support regulatory submissions and alternatives to animal testing.
Building a Quantitative Structure-Property Relationship (QSPR) Model
Knowing the physicochemical and general biochemical properties of a compound is critical to understanding how it behaves in different biological environments and to anticipating what is likely to happen in situations where that behavior cannot be measured directly.
In silico resources to assist in the development and evaluation of physiologically-based kinetic models
Since their inception in pharmaceutical applications, physiologically-based kinetic (PBK) models are increasingly being used across a range of sectors, such as safety assessment of cosmetics, food additives, consumer goods...
Discovery and synthesis of 2-amino-1-methyl-1H-imidazol-4(5H)-ones as GPCR ligands; an approach to develop breast cancer drugs via GPCR associated PAR1 and PI3Kinase inhibition mechanism
Efforts were taken to synthesis and characterize 2-amino-1-methyl-1H-imidazole-4(5H)-one derivatives (4a-u) through a four-step reaction.
Targeting ERK1/2 protein-serine/threonine kinases in human cancers
ERK1 and ERK2 are key protein kinases that contribute to the Ras-Raf-MEK-ERK MAP kinase signalling module.
Radiosynthesis and in vivo evaluation of 11C-labeled BMS-193885 and its desmethyl analog as PET tracers for neuropeptide Y1 receptors
Neuropeptide Y (NPY) has been implicated in a wide variety of physiological processes, including feeding, learning, memory, emotion, cardiovascular homeostasis, hormone secretion, and circadian rhythms.
The DILI‐sim Initiative: Insights into Hepatotoxicity Mechanisms and Biomarker Interpretation
The drug‐induced liver injury (DILI)‐sim Initiative is a public‐private partnership involving scientists from industry, academia, and the US Food and Drug Administration (FDA).
Dissolution and Translational Modeling Strategies Toward Establishing an In Vitro-In Vivo Link-a Workshop Summary Report
This publication summarizes the proceedings of day 2 of a 3-day workshop on “Dissolution and Translational Modeling Strategies Enabling Patient-Centric Product Development."
An Integrated Analysis of Solid Form Change Impact on Solubility and Permeability: Case Study of Oral Exposure in Rats of a RORc Inhibitor
It is well acknowledged that the oral absorption of a drug can be influenced by its solubility, which is usually associated with its solid form properties.
Physiologically Based Pharmacokinetic Modelling for First-In-Human Predictions: An Updated Model Building Strategy Illustrated with Challenging Industry Case Studies
Physiologically based pharmacokinetic modelling is well established in the pharmaceutical industry and is accepted by regulatory agencies for the prediction of drug–drug interactions.
An Integrated Analysis of Solid Form Change Impact on Solubility and Permeability: Case Study of Oral Exposure in Rats of an RAR Related Orphan Receptor C Inhibitor
It is well acknowledged that the oral absorption of a drug can be influenced by its solubility, which is usually associated with its solid form properties. G1032 is a retinoic acid–related orphan receptor inverse agonist.
Discovery, synthesis and molecular corroborations of medicinally important novel pyrazoles; drug efficacy determinations through in silico, in vitro and cytotoxicity validations
As the global need for drugs getting increases, the necessity of novel and effective drugs are the need of the day.
Analyzing the Mechanisms Behind Macrolide Antibiotic-Induced Liver Injury Using Quantitative Systems Toxicology Modeling
The macrolide class of antibiotics are frequently prescribed antibiotics for otherwise drug-resistant bacterial infections. Several macrolide antibiotics are currently available for clinical use. Erythromycin is the first generation macrolide; it was isolated from the bacteria Saccharopolyspora erythraea in the 1950s.
Revisiting fish toxicity of active pharmaceutical ingredients: Mechanistic insights from integrated ligand-/structure-based assessments on acetylcholinesterase
The release of active pharmaceutical ingredients (APIs) into the environment is of great concern for aquatic ecosystem as many of these chemicals are designed to exert biological activity.
Development, validation and integration of in silico models to identify androgen active chemicals
Humans are exposed to large numbers of environmental chemicals, some of which potentially interfere with the endocrine system.