Shyam Vyas

February 3, 2017 - 12:00pm
Proteomics 120

"The Cambridge Structural Database: understanding molecular interactions by standing on the shoulders of really smart people"

Shyam Vyas
Senior Scientist, CCDC North America, Piscataway, NJ

Since the Braggs solved the first crystal structure nearly 100 years ago, X-ray crystallography has become one of the most powerful techniques for understanding molecular packing and absolute configurations, especially for small molecules. By pooling the results of such studies into easily accessible databases the chemistry community is able to mine such data to understand molecular interactions in many ways and forms.

The Cambridge Structural Database (CSD), contains over 850,000 small molecule and metal-organic crystal structures. Mining this data has proved a powerful approach to finding trends and correlations in molecular properties. This seminar will present several vignettes of how mining the CSD has proved an invaluable tool in understanding molecular conformations, improving drug bioavailability and metal chelation. In addition, these stories will highlight the different methods that exist to mine this mass of information in different ways.