New machine learning models and novel analysis methods address customer requests
Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations
The clinical impact of drug-drug interactions based on time-dependent inhibition of cytochrome P450 (CYP) 3A4 has often been overpredicted, likely due to use of improper inhibitor concentration estimates at the enzyme.
NAFLDsym v2A Release Webinar
NAFLDsym v2A includes mechanistic representation of fibrosis, steatosis, lipotoxicity, and inflammation. Over 1000 simulated patients with variability in their underlying pathophysiology, represent a spectrum of...
Simulations Plus Reports Record Second Quarter FY2019 Revenue
Quarterly Revenues Up 15%; Board of Directors Announces Quarterly Dividend of $0.06 Per Share
How to Understand Aqueous Ionization and Its Influence on Key Physical Properties of Drugs
Part I “You Must Unlearn What You Have Learned”: Clearing Up Myths About Aqueous Ionization of Drugs
Ocular biopharmaceutics: impact of modeling and simulation on topical ophthalmic formulation development
The estimation of ocular pharmacokinetics (PK) in various eye tissues is limited because of sampling challenges.
Transmembrane 4 L Six Family Member 5 Senses Arginine for mTORC1 Signaling
The mechanistic target of rapamycin complex (mTORC1) is a signaling hub on the lysosome surface, responding to lysosomal amino acids.
Simulations Plus Sets Date for 2nd Quarter 2019 Earnings Release and Conference Call
Conference Call to be on Tuesday, April 9, 2019, at 4:15 PM ET
Marijuana use by patients with multiple sclerosis
With social attitudes about marijuana changing and patients sometimes seeking nonmainstream treatment options...
Cytotoxic activity and physicochemical properties of Gendarusin A-E compounds on estrogen alfa receptors (2jf9)
Estrogen Alfa (ERα) is a receptor used as the main marker to identify the presence of tumors in the breast.compounds Gendarusin A-E have anticancer activity ...
Modeling Biology
John DiBella sells software that conducts computer simulations of a drug's reactions inside the body.
3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
Flavones are known as an inhibitor of tankyrase, a potential drug target of cancer. We here expedited the use of different computational approaches and presented a fast, easy, cost-effective and high throughput...
In Silico Identification of Physicochemical and Pharmacokinetic Properties of Vitamin D3 and Its Derivatives
Vitamin D3 is an endogenous substance either biosynthesized in humans or absorbed from diet and health supplements.
Validating property and metabolite predictions for some novel antimalarial compounds
Metabolite Assignment Considerations & Caveats: One compound can (and often does) give rise to two or more mass spectral (MS) peaks - but there should only be one HPLC peak per compound...
Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide]
The metabolism and pharmacokinetics of DSP‐0565 [2‐(2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetamide], an antiepileptic drug candidate, was investigated in rats, dogs, and humans. In human hepatocytes, [14C]DSP‐0565 was primarily metabolized via amide bond hydrolysis to (2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetic acid (M8), while in rat and dog hepatocytes...
Cardiac glycoside Cerberin exerts anticancer activity through PI3K/AKT/mTOR signal transduction inhibition
Natural products possess a significant role in anticancer therapy and many currently-used anticancer drugs are of natural origin.
Clarity in Reporting Parameter Variance Needed to Improve Use of Published Models for Simulation Applications
Since published pharmacokinetic and pharmacodynamic models are often used by others for the purpose of simulations, enhanced clarity in reporting and clear statements regarding assumptions will improve the reproducibility of...
ADMET Predictor® 9.5 Webinar
Significant enhancements have been made throughout both ADMET Predictor and MedChem Designer™.
Prediction of ticagrelor and its active metabolite in liver cirrhosis populations using a physiologically based pharmacokinetic model involving pharmacodynamics
Ticagrelor, a P2Y12 receptor antagonist, has been highly recommended for use in acute coronary syndrome (ACS).