Fragnet Search - an alternative approach to chemical similarity
Tuesday 10 December 2019
10.00-10.45 East Coast, 16-16.45 CET - (7 am California, 10 am New York, 15.00 London, 16.00 Zurich, 20.30 New Delhi, 24.00 Tokyo)
This virtual meeting will include a perspective by Tim Dudgeon (Informatics Matters) on SafebyDesign methodology and a discussion session facilitated by Barry Hardy (Edelweiss Connect).
Fragnet Search - an alternative approach to chemical similarity
The Fragment Network was described by Astex as a "chemical recommendation engine" and is used in their fragment based drug design programs. This algorithm was re-implemented at Diamond Light Source as part of their fragment screening program, and we at Informatics Matters have been further developing this. We will show an browser based search interface and an API that can be used to fetch molecules related to a query molecule. This is both more effective and more chemically intuitive than traditional fingerprint based similarity techniques, especially for smaller molecules. See: https://fragnet.
