D360 Licensed by Top 15 Global Pharmaceutical Company for Data Integration and Data Mining

D360 selected as enterprise solution for data integration, with data mining, analysis and visualization capabilities ST. LOUIS, MO – July 12, 2011 – Certara™, a leading provider of software and services to improve productivity and decision-making from drug discovery through clinical development, today announced that a top 15 global pharmaceutical company has licensed D360 as … Continued

How Can PK/PD Analysis Add Value to Patient Care?

In May 2011, T.J. Smith and B.E. Hillner published an opinion piece in the New England Journal of Medicine titled “Bending the Cost Curve in Cancer Care” (link). In this opinion piece, Smith and Hillner suggest that the rapidly increasing cost of treating cancer is not sustainable. “We must find ways to reduce the costs … Continued

What is Curve Stripping?

The process of curve stripping is used in both compartmental and non-compartmental analysis. Each pharmacokinetic profile is made up of one or more exponential phases. The “curve stripping” process extracts each of these exponential phases from the pharmacokinetic profile in a manual fashion that does not require non-linear curve fitting. This method was originally used … Continued

Structural Investigations of Anthranilimide Derivatives by CoMFA and CoMSIA 3D-QSAR Studies Reveal Novel Insight into Their Structures Toward Glycogen Phosphorylase Inhibition

In the present work, three-dimensional quantitative structure-activity relationship (3-D QSAR) studies on a set of 70 anthranilimide compounds has been performed using docking-based as well as substructure-based molecular alignments. This resulted in the selection of more statistically relevant substructure-based alignment for further studies. Further, molecular models with good predictive power were derived using CoMFA (r² … Continued

New QSAR Prediction Models Derived from GPCR CB2-antagonistic Triaryl Bis-sulfone Analogs by a Combined Molecular Morphological and Pharmacophoric Approach

In order to build quantitative structure-activity relationship (QSAR) models for virtual screening of novel cannabinoid CB2 ligands and hit ranking selections, a new QSAR algorithm has been developed for the cannabinoid ligands, triaryl bis-sulfones, using a combined molecular morphological and pharmacophoric search approach. Both pharmacophore features and shape complementarity were considered using a number of … Continued

Understanding the Structure-activity Relationship of Betulinic Acid Derivatives as Anti-HIV-1 Agents by Using 3D-QSAR and Docking

Novel anti-HIV-1 agents derived from betulinic acid have been greatly concerned. 3D-QSAR and molecular docking studies were applied to rationalize the structural requirements responsible for the anti-HIV activity of these compounds. The CoMFA and CoMSIA models resulted from 28 molecules gave rcv² values of 0.599 and 0.630, r² values of 0.994 and 0.958, respectively. To … Continued

A Discovery of Novel Mycobacterium Tuberculosis Pantothenate Synthetase Inhibitors Based on the Molecular Mechanism of Actinomycin D Inhibition

Mycobacterium tuberculosis pantothenate synthetase is a potential anti-tuberculosis target, and a high-throughput screening system was previously developed to identify its inhibitors. Using a similar system, we screened a small library of compounds and identified actinomycin D (ActD) as a weak inhibitor of pantothenate synthetase. A new method was established to discover more effective inhibitors by … Continued

Simulation of Clinical Drug-drug Interactions from Hepatocyte CYP3A4 Induction Data and Its Potential Utility in Trial Designs

Rifampin and carbamazepine have been recommended in the U.S. Food and Drug Administration draft drug interaction guidance as CYP3A4 inducers for clinical drug-drug interaction (DDI) studies. To optimize the dose regimens of these inducers for use in DDI studies, their effect at various doses and dosing durations on the area under the curve (AUC) of … Continued