Virtual Meeting

Accelerating Hit-2-Lead and Lead Optimisation

09:00 - 16:30 BST
Thursday 15th October 2020

Registration is now closed

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09:15 Welcome
John Overington (MDC) and Nathan Brown (BenevolentAI) 

Chair, Anna Pallo (MDC)

09:30 - 10:00 Accelerating lead optimisation with Active Learning - joining MMPA ADMET knowledge with Regression Forest machine learning models 
Al Dossetter (Medchemica)

10:00 - 10:30 Exploiting Reduced Graphs for Molecular Exploration and Exploitation 
Jess Stacey (University of Sheffield)

10:30 - 10:45 Break

10:45 - 11:15 Centaur Chemistâ„¢ in 3D: AI powered design of small molecules accelerated by structure-based constraints 
Catarina Santos (

11:15 - 11:45 Leveraging machine learning approaches for target-focused De Novo drug design 
Charles Bury (MDC)

11:45 - 12:15 Panel Discussion - Education and training - evolving to meet the changing needs of computational chemistry

12:15 - 14:00 Lunch & Parallel Poster Rooms

Chair, Kepa Burusco Goni (MDC)

14:00 - 14:30 Enabling the Age of Digital Chemistry
Dr Ben Deadman (
Imperial College: Centre for Rapid Online Analysis of Reactions)

14:30 - 15:00 Integrating multiparametric high content imaging with machine learning and pathway profiling to inform drug discovery
Prof. Neil Carragher (
Phenomics Discovery Initiative: University of Edinburgh)

15:00 - 15:15 Break

15:15 - 15:45 AI and automation for drug design
Ola Engkvist (

15:45 - 16:15 TBC
John Overington (

16:15 Wrap up

UK QSAR Autumn 2020 Meeting


The UK QSAR and Cheminformatics Group 2020 Autumn Meeting will be a virtual meeting hosted by the Medicines Discovery Catapult focusing on accelerating Hit-2-Lead and Lead Optimisation.  

We are fortunate to have the same great panel of speakers from big pharma, academia and fast expanding biotechs from the cancelled Spring Meeting earlier this year - please note, if you registered for the Spring Meeting, you will still need to register again for this event.

In addition to the speaker presentations, an interactive parallel poster session will take place and a panel discussion will be added.

If you wish to present a poster, please indicate on the registration form.

About the event