To describe a stepwise approach to evaluate the pH effect for a weakly basic drug by in vitro, in vivo and in silico techniques and identify a viable mitigation strategy that addresses the risk.
Mechanistic Analysis of Cisplatin-Induced Acute Kidney Injury Using Quantitative Systems Toxicology Modeling
Acute kidney injury is a common side effect of cisplatin chemotherapy.
Mechanistic PBPK modeling of special population groups – considerations and opportunities
Unwarranted studies, due to the general nature of regulatory guidelines, may be avoided.
Combinatorial Designing of Novel Lead Molecules Towards the Putative Drug Targets of Extreme Drug-Resistant Mycobacterium tuberculosis: A Future Insight for Molecular Medicine
Mycobacterium tuberculosis (Mtb) is one of the notorious pathogens which has led to high mortality rates and demonstrated extreme drug resistance (XDR) to most of the conventional drugs and become a potential threat to public health worldwide.
Feature of the week #67: Graphical results of NCA in PKanalix
PKanalix can be used for efficient non-compartmental and compartmental analysis.
Simulations Plus Partners with Large Pharmaceutical Company to Develop the Virtual Bioequivalence Trial Simulator™ Module
Funded collaborative research effort strengthens the population simulation functionality in GastroPlus®
New approaches to the synthesis of benzo[h]pyrroloisoquinoline derivatives
An effective strategy for the synthesis of benzo[h]pyrrolo[2,1-a]isoquinoline derivatives has been developed.
Simulations Plus Announces Quarterly Cash Dividend of $0.06 per Share
Simulations Plus Announces Quarterly Cash Dividend of $0.06 per Share
Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context
We report predictive models of acute oral systemic toxicity representing a follow-up of our previous work in the framework of the NICEATM project.
A path to next-generation reproducibility in cheminformatics
Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.”
Discovery and structure–activity relationship of plastoquinone analogs as anticancer agents against chronic myelogenous leukemia cells
Two series of amino‐1,4‐benzoquinones (AQ1–18) based on the structural analogs of plastoquinones were synthesized and the structure–activity relationship against chronic myelogenous leukemia activity was examined.
Feature of the week #66: Interpreting the PD versus PK plot – the example of hysteresis
When several types of observations are recorded in the data set, Datxplore allows to plot one type versus another one.
Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1
Genetic variants in the hepatic uptake transporter OCT1, observed in 9% of Europeans and white Americans, are known to affect pharmacokinetics and efficacy of tramadol, morphine, and codeine.
Synthesis, biological evaluation and molecular docking studies of new amides of 4-bromothiocolchicine as anticancer agents
Colchicine is the major alkaloid isolated from the plant Colchicum autumnale, which shows strong therapeutic effects towards different types of cancer.
Stability behaviour of antiretroviral drugs and their combinations. 11: Characterization of interaction products of zidovudine and efavirenz, and evaluation of their anti HIV-1 activity, and physiochemical and ADMET properties
Zidovudine (ZDV) and efavirenz (EFV), which belong to two separate classes of antiretroviral drugs, viz., NRTI and NNRTI, respectively, were subjected to different stability test conditions alone and in solid mixtures to evaluate possibility of interaction among them.
Feature of the week #65: Time-to-event modeling with Monolix
Monolix uses a parametric approach to model time-to-event data, via the definition of a hazard function.
Brain Targeting of Acyl-CoA:Cholesterol O-Acyltransferase-1 Inhibitor K-604 via the Intranasal Route Using a Hydroxycarboxylic Acid Solution
An acyl-CoA:cholesterol O-acyltransferase-1 (ACAT-1/SOAT-1) inhibitor, K-604 is a promising drug candidate for the treatment of Alzheimer’s disease and glioblastoma; however, it exhibits poor solubility in neutral water and low permeability across the blood–brain barrier.
Simulations Plus Announces Leadership Changes at Cognigen
Jill Fiedler-Kelly named President along with other promotions and key additions
A Cell-Free Approach Based on Phospholipid Characterization for Determination of the Cell Specific Unbound Drug Fraction (fu,cell)
Drug discovery is a rigorous process that can cost up to 3 billion dollars and takes more than 10 years to bring new therapeutics from bench to bedside.