Benzothiazole is a privileged scaffold in medicinal chemistry present in diverse bioactive compounds with multiple pharmacological applications such as,,,
Physiologically Based Absorption Modelling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Entrectinib
Entrectinib is a potent and selective tyrosine kinase inhibitor (TKI) of TRKA/B/C, ROS1, and ALK with both systemic...
Molecular docking and dynamics simulations studies of OmpATb identifies four potential novel natural product-derived anti-Mycobacterium tuberculosis compounds
The outer membrane protein A (OmpATb) of Mycobacterium tuberculosis is a virulence factor that neutralizes the host pH to impede...
Simulations Plus to Present at 17th Annual Craig-Hallum Institutional Investor Conference
Simulations Plus to Present at 17th Annual Craig-Hallum Institutional Investor Conference
Advanced analytical techniques based on high-resolution mass spectrometry for the detection of micropollutants and their toxicity in aquatic environments
An abundance of micropollutants (MPs) in treated wastewater (WW) and occasionally even in drinking water represents a global threat from...
In Vitro Dissolution Profiles Similarity Assessment in Support of Drug Product Quality: What, How, When—Workshop Summary Report
The pharmaceutical industry and regulatory agencies rely on dissolution similarity testing to make critical product performance decisions as part of drug product life cycle management.
Biopharmaceutic In Vitro In Vivo Extrapolation (IVIV_E) Informed Physiologically-Based Pharmacokinetic Model of Ritonavir Norvir Tablet Absorption in Humans Under Fasted and Fed State Conditions
Ritonavir is a well-known CYP3A4 and CYP2D6 enzyme inhibitor, frequently used to assess the drug–drug interaction (DDI) liability of susceptible drugs.
Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors
Human immunodeficiency virus type 1 (HIV-1) is a public health problem that affects over 38 million people worldwide.
Feature of the week #90: Calculating the NADIR or the Cmax in the structural model
The maximum or minimum of any ODE variable can be calculated directly in the structural model.
Simulations Plus to Present at 15th Annual Needham Virtual Technology & Media Conference
Simulations Plus, Inc. (Nasdaq: SLP), the premier provider of simulation and modeling software and consulting services for pharmaceutical discovery...
May 2020 GastroPlus Newsletter
We have all enjoyed the new atmosphere of children, dogs and technical difficulties with our computers. Hopefully, we will return to a less worrisome world shortly.
An interim internal Threshold of Toxicologic Concern (iTTC) for chemicals in consumer products, with support from an automated assessment of ToxCast™ dose response data
Additional non-animal methods are urgently needed to meet regulatory and animal welfare goals.
Cyto-genotoxic effects of Pinoxaden on Allium cepa L. roots
Pinoxaden is the one of the acetyl-CoA carboxylases (ACCase) inhibiting herbicides and used for controlling grass weeds.
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
The drug discovery process typically involves target identification and design of suitable drug molecules against these targets.
Schiff bases of 4-Phenyl-2-Aminothiazoles as hits to new antischistosomals: Synthesis, in vitro, in vivo and in silico studies
The treatment of schistosomiasis is based on a single drug, the praziquantel (PZQ), an oral bioavailable and efficient agent which causes minimal side effects.
Feature of the week #89: Missing data
Missing data occurs in almost all research and handling it is one of the most difficult tasks when preparing data.
U.S. FDA Renews Annual DILIsym Software Licenses
FDA Maintains Access to Leading Liver Injury Software Program
Deployment of ADMET Predictor® as a Solution for In-Silico Modeling of ADMET Properties
David Miller, Director of ADMET Cheminformatics, will introduce how ADMET Predictor® is used as a platform for modeling ADMET Properties.
Application of structural and functional pharmacokinetic analogs for physiologically based pharmacokinetic model development and evaluation
This work provides case studies for the pharmacokinetic (PK) analog approach, where a physiologically based pharmacokinetic (PBPK) model for a...
Design, synthesis and evaluation of novel nonquaternary and 3 non-oxime reactivators for acetylcholinesterase inhibited by organophosphates
A new series of novel nonquaternary conjugates and non-oxime reactivators for reactivation of both nerve agents and pesticides inhibited...