Computational modeling tools developed by Professor Sandor Vajda (BME, Chemistry) and Research Assistant Professor Dima Kozakov (BME) played a key role in a high school junior’s selection as one of 15 finalists in the 2013 Google Science Fair, an online science competition for 13-18-year-old students around the globe. The finalists, whose projects range from cancer detection to environmental protection, were chosen from a pool of 90 semifinalists.
The high school student, 17-year-old Eric Chen from California, submitted a project that uses Vajda’s and Kozakov’s FTMap server and software to advance drug discovery for new, highly lethal influenza virus strains. Chen applied the BME researchers’ computational modeling tools to pinpoint compounds that shut down endonuclease, a critical viral protein.
“My project is to discover novel influenza endonuclease inhibitors as leads for a new type of anti-flu medicine, effective against all influenza viruses including pandemic strains,” Chen wrote in his project description. “By combining computer modeling and biological studies, I identified a number of novel, potent endonuclease inhibitors.”
To identify these inhibitors, Chen used FTMap, a program that searches protein surfaces for areas that can bind to candidate drug molecules.
“The program places small organic molecules as molecular probes to find binding ‘hot spots’ that are important for protein-drug interactions, and to select specific functional groups [of atoms within the molecular probes] that tend to bind with the highest affinity at these locations,” Vajda explained. “The information provided by FTMap can be used both for virtually screening large libraries of available compounds and for the design of new molecules that incorporate the functional groups identified by the mapping.”
In September Chen and the other Google Science Fair finalists will present their projects to an international panel of scientists. The Grand Prize winner will receive a 10-day trip to the Galapagos Islands with National Geographic Expeditions, $50,000 in scholarship funding and more.