The Discovery Science User Group Meeting will bring together like-minded scientists to drive the structural science agenda in the life science industry.

CCDC discovery science software users and non-users will collectively discuss the latest trends and advancements in the industry, including the rise of AI and machine learning.

Use cases will be presented and common challenges discussed.

Attendees will gain insights into and contribute to the CCDC's discovery science product roadmap, actively shaping the future of the software to meet the needs of the life science community.


Date: Thursday, 9th May

Time: 9.30 a.m. to 3.30 pm (BST)




09:30 - Application of protein-ligand interaction statistics in Structure-Based Drug Design, Andreas Tosstorff from Roche 
09:50 - Accelerated, Accurate Drug Discovery using Enhanced Torsion Distributions

Coffee break

10:30 - Overview of latest development on CSD-Discovery, CSD-Core and GOLD ULD

10:55 Computer-aided Drug Design: CSD-CrossMiner and SuperStar

Coffee break

11:30 - Connecting GOLD to Generative Therapeutics Design

Lunch Break

13:00 - Seedling: a scoring and generation framework for protein-ligand co-folding, Alex Bainbridge and Finlay MacLean, Charm Therapeutics

13:30 - Round table discussion - AI/ML applications in early drug design and data needed. How can CCDC help?

14:00 - PROTAC computational modelling driven by CSD data

Coffee Break

14:40 - Covalent Docking with GOLD: Brief history of covalent inhibitors, GOLD, and Ibrutinib test case

15:05 - Future Web platform

Wrap up


Please note: the presentations will not be recorded, so attend live to catch them!



What to Expect!


Discovery Science Innovations

Cheminformatics Meeting DEc 2023 4

User Presentations