UKQSAR Autumn 2020 Meeting – 15th October 2020 Virtual Meeting Hosted by the Medicines Discovery Catapult

The UK QSAR and Cheminformatics Group 2020 Autumn Meeting (15th October 2020) 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 and a panel discussion will be taking place.

Register Here


09:15 Welcome

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 Chemist™ 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

12:15 – 14:00 Lunch & Parallel Poster

Chair, Kepa Burusco Goni (MDC)

14:00 – 14:30 Enabling the Age of Digital Chemistry
Prof. Mimi Hii (
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 Molecular Simulation to Aid Discovery of αvβ6 Integrin Inhibitors
Ellen Guest (
University of Nottingham)

16:15 Wrap up

UK QSAR Autumn 2020 Meeting