NCTR Quarter Page

Research Highlights, Activities, and Publications

Jan 2017-Mar 2017

Development of Computational Models of hERG Potassium Channel Binding

NCTR scientists developed a novel computational 3D-SDAR (Three-Dimensional Spectral Data-Activity Relationship) model to predict the ability of a chemical to block the hERG potassium channel. The model was developed and validated using a set of 180 hERG channel inhibitors. It predicted correctly 44 out of the total of 57 drugs and drug derivatives comprising the external prediction set. Importantly, the model identified a three-center toxicophore composed of two aromatic rings and an amino group, which is similar to the toxicophore previously reported for chemicals that lead to phospholipidosis. Drugs in development are screened for hERG binding activity because a number of drugs have been removed from the market due to cardiovascular toxicity related to potassium channel inhibition. A manuscript describing this study is available online at Journal of Molecular Graphics and Modelling.

For more information, please contact Iva Stoyanova-Slavova, Ph.D., Innovative Safety and Technologies Branch/Division of Systems Biology.

2017 Mid-South Computational Biology and Bioinformatics Society (MCBIOS) Conference

NCTR scientists presented their work at the 14th Annual MCBIOS Conference held March 23-25, 2017, in Little Rock, Arkansas. The topics of NCTR's presentations included the use of:

metagenomics to evaluate antimicrobial resistance
data-mining methods for treatment decisions in precision medicine
molecular dynamics and quantum mechanical calculations to determine estrogen receptor alpha-binding reaction mechanisms
next-generation sequencing to evaluate cancer- driver mutations in rat tumors as biomarkers of human carcinogenesis
in silico (QSAR) and biological models (hepatic cell lines, microRNAs) to predict and/or detect drug-induced liver injury.

The regional meeting provides a forum for networking and collaboration between academic, industry, and government scientists in the mid-south region to promote the development and advancement of bioinformatics and computational biology.

NCTR-Developed FDALabel Used as FDA Labeling Review Tool

Hundreds of new or updated human prescription-drug, over-the-counter drug, and biological-product labeling with information about product indications, target populations, and adverse drug reactions are added weekly to the FDALabel database developed at NCTR.

FDALabel is a publicly available database and tool that makes previously unavailable information easy for researchers and FDA staff who review labelings for the safety and effectiveness of drugs to access.

NCTR customized FDALabel for reviewers and other staff from FDA's Center for Drug Evaluation and Research and Center for Biologics Evaluation and Research to perform customizable searches of about 90,000 labeling documents.

FDALabel is very useful for FDA staff who review and/or develop prescribing information, patient labeling, carton/container labeling, and over-the-counter labeling.

Learn more about and get access to FDALabel.

2017 SOT Meeting

The Society of Toxicology (SOT) Annual Meeting is the largest gathering of industry, governmental, and academic toxicologists in the world. There were more than 6,800 attendees at the 2017 Annual Meeting held in Baltimore, Maryland in March. NCTR scientists gave presentations and participated on several symposia. Additionally, Alexandra Folcik received the "Pfizer SOT Undergraduate Award" for research conducted at NCTR.