Simulations Plus hosts a webinar to introduce how ADMET Predictor® can be used efficiently to support medicinal chemistry programs in drug discovery.
2D QSAR, ADMET prediction and multiple receptor molecular docking strategy in bioactive compounds of Gracilaria corticata against Plasmodium falciparum
Delivering a safer drug is a challenge for medicinal chemistry.
Modeling and Simulation of the Local Tissue Response to the Long-acting Injectable Formulations
Recently, long-acting injectable (LAI) drug formulations have attracted much attention for prolonged drug exposure from weeks to several months.
Adapting a quantitative systems toxicology model of mitochondrial dysfunction in liver to kidney
Kidney, as a major excretory organ, is exposed to high levels of drugs and their metabolites.
Discovery of a Potent, Selective, and Orally Available MTHFD2 Inhibitor (DS18561882) with In Vivo Anti-Tumor Activity
We report the discovery of a potent and isozyme-selective MTHFD2 inhibitor, DS18561882 (2).
Virtual Patient Generation Strategies for Non-Alcoholic Fatty Liver Disease
Non-alcoholic fatty liver disease (NAFLD) and non-alcoholic steatohepatitis (NASH) are of growing concern within developed countries, with recent estimates suggesting up to 30% of the US population may be affected.
Utilization of In Vitro, In Vivo and In Silico Tools to Evaluate the pH-Dependent Absorption of a BCS Class II Compound and Identify a pH-Effect Mitigating Strategy
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.