Bioinformatics and statistical analysis have been employed to develop a classification model to distinguish
toxic and non-toxic molecules.
What’s New in DSX™
DILIsym is quantitative systems toxicology (QST) software that integrates in vitro mechanistic data and PBPK predictions of drug concentration in the...
Suspect and Non-target Screening Methodologies for the Evaluation of the Behaviour of Polar Organic Micropollutants and Changes in the Molecule Fingerprint During Water Treatment
The evaluation of water treatment systems in terms of presence, fate and removal of organic micropollutants is of paramount importance for...
Structure-Based Design of Novel Peptidomimetics Targeting the SARS-CoV-2 Spike Protein
SARS-CoV-2 is a SARS-like novel coronavirus strain first identified in December 2019 in Wuhan, China.
Molecular recognition of acetylcholinesterase and its subnanomolar reversible inhibitor: a molecular simulations study
Recently, we designed and synthesized a subnanomolar, reversible, dual-binding site acetylcholinesterase (AChE) inhibitor which consists of the tacrine...
Simulations Plus Teams Up with the University of Health Sciences and Pharmacy in St. Louis to Secure New Grant Award from the U.S. FDA
Partnership will develop and validate unique in vitro/in silico models for oral cavity products
Computational Screening Techniques for Lead Design and Development
Virtual screening is a computational screening technique used to screen drug-like compounds from vast libraries of chemicals based on the...
Machine Learning Approaches to Rational Drug Design
Pharmaceutical industries are multibillionaire setups with a diligent team of scientists, researchers, technical manpower, and investors.
Role of ADMET Tools in Current Scenario: Application and Limitations
High rates of drug failure cases are a challenge for the pharmaceutical industry to improve preclinical testing.
Project Orbis: Global Collaborative Review Program
In 2019, the FDA Oncology Center of Excellence launched Project Orbis, a global collaborative review program to facilitate faster patient access to innovative cancer therapies across multiple countries.
Prediction of midazolam pediatric plasma profiles for multiple routes of administration using physiologically based pharmacokinetic model
Owing to ethical and logistical constraints, clinical investigation of drugs in the pediatric population is challenging.
The impact and mechanism of ampakine CX1739 on protection against respiratory depression in rats
Abuse of analgesic and sedative drugs often leads to severe respiratory depression and sometimes death.
The UofA Faculty of Pharmacy & Pharm.Sci presents Phytocannabinoids DDIs and more!
Cannabis is a plant with a long history of human pharmacological use, both for recreational purposes and as a medicinal remedy.
Construction and Verification of Physiologically Based Pharmacokinetic Models for Four Drugs Majorly Cleared by Glucuronidation: Lorazepam, Oxazepam, Naloxone, and Zidovudine
Physiologically based pharmacokinetic (PBPK) modeling is less well established for substrates of UDP-glucuronosyltransferases (UGT) than for cytochrome...
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic Compounds
Investigation of the influence of molecular structure of different organic compounds on acute toxicity towards Fathead minnow..
Quantitative Systems Toxicology Analysis of In Vitro Mechanistic Assays Reveals Importance of Bile Acid Accumulation and Mitochondrial Dysfunction in TAK-875-Induced Liver Injury
TAK-875 (fasiglifam), a GPR40 agonist in development for the treatment of type 2 diabetes (T2D), was voluntarily terminated in Phase III trials due to..
First in class (S,E)-11-[2-(arylmethylene)hydrazono]-PBD analogs as selective CB2 modulators targeting neurodegenerative disorders
Newly designed pyrrolo[2,1-c][1,4]benzodiazepines tricyclic skeleton has shown potential clusters of cannabinoid receptors CB1/CB2 selective ligands.
Quantitative Systems Toxicology Modeling Using DILIsym Suggests That Drug-Induced Liver Injury Can Be Enhanced by Co-administered Drugs and Mitigated by Mitochondrial Biogenesis
Drug-induced liver injury (DILI) can be enhanced by polypharmacy if co-administered drugs induce toxicity via mechanisms that have overlapping pathways.
GastroPlus® Tutorial: Phase 2 Video 1: How to create a new PBPK physiology in GastroPlus
This video will focus on how to create a new PBPK physiology in GastroPlus.
GastroPlus® Tutorial: Phase 2 Video 2: How to set up metabolic clearance using in vitro data
In this video we will show you how to set up metabolic clearance using in vitro data.