Computational Chemistry
We aim to and enable Diamond users to use computational tools to perform the analysis needed to progress an FBDD program. e.g. Tools for selecting hits to follow-up on, enumerating follow-ups and then scoring them. A core focus is integrating a wide-range of academic and commercial tools and working closely with pharma to create a national resource for computational chemistry.
- A dedicated space at the Research Complex at Harwell for computational analysis - including bespoke tools and hardware
- Collaborarions with software providers DesertSci and InformaticsMatters to provide cutting edge softwarefor Diamond users
- Working with academics, pharma CADD groups and industrial software providers to establish best practice and then build tools that extend it through CCP CompMedChem
If you’re a computational scientist interested in contributing tools to the ecosystem we’re generating - please get in touch.