SaferWorldbyDesign Webinars

Fragnet Search - an alternative approach to chemical similarity

Tuesday, 10 December 2019 - 16:00 CET

This virtual meeting will include a perspective from Tim Dudgeon (Informatics Matters) on SafebyDesign methodology and a discussion session facilitated by Barry Hardy (Edelweiss Connect)

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 a 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: