UK-QSAR Autumn 2022 Meeting

The Autumn UKQSAR & Cheminformatics Society Meeting will be held at the Francis Crick Institute, London, on Tuesday 8th November 2022. The meeting is organised and hosted jointly by MSD and Cresset, and is free.  Registration closes on Friday 28th October.

Change of plans, please read!

Unfortunately there are rail strikes taking place on the days around UK QSAR Autumn 2022 Meeting. Strikes have been announced on 7th and 9th November – it is likely that there will be very limited service on these days with no services at all on some routes. Please read through the information online about how this affects rail services and your travel to/from the conference.

Change to agenda on Tuesday 8th November
It is likely that services will also start later than usual on the morning of the event on 8th November. In response to this, we have updated the agenda so that registration will now begin at 9.30am, with session 1 formally starting at 10.30am. Please see the full updated agenda at the bottom of this email. Hopefully, this later start facilitates travel into London for you on the day.

Option to join virtually
We hope that you are still able to join us in person. However, so that nobody misses out, we are opening up the option to join us virtually instead. Can you please confirm by the end of day Tuesday 1st November if you would like to transfer to a virtual registration? This ensures that we cater for the right number of people.

Location: The Francis Crick Institute, 1 Midland Road, London NW1 1AT

Meeting Programme

9:30Open registration, coffee/tea 
10:15Welcome and opening remarksSteve St-Gallay, Steve Maginn
Session 1Large Chemical SpaceChair: Mark Mackey
10:30Chemical Space Docking: Novel ROCK1 Kinase Inhibitors found by Large-Scale Structure-Based Virtual ScreeningFranca Klingler (MSD)
11:00Navigating synthetically accessible chemical spaceVal Gillet (University of Sheffield)

Kernel Methods for Predicting Yields of Chemical Reactions

Lunch and poster session
 Alexe Haywood (University of Nottingham)

Session 2FMOChair: Steve St-Gallay
13:30QM-SAR: Quantum Mechanics Structure-Activity RelationshipIva Lukac (Charnwood Molecular)
14:00Identification of PPI Hotspots and Modulators Using the FMO-PPI MethodStefania Monteleone (Evotec)
Session 3New TechnologyChair: Iva Lukac
15:00Born of Mind and Machine: Augmenting the drug repositioning process with omics- and graph based machine learningDaniel Mason and Daniel O’Donovan (HealX)
15:30Multiscale Simulation for Drug Resistance and Enzyme DesignAdrian Mulholland (University of Bristol)
16:00Advancing molecular modeling projects through outsourcingMartin Slater (Cresset)
16:30Concluding remarks, poster prize winner announcement and closeMark Mackey, Susan Boyd

No smoking or vaping on site.

For poster presenters

Poster boards measure 1600 mm x 1600 mm and can display one A0 poster per side. If you are able to specify poster sizes then 2 A1 portrait posters will fit per side, so you can display four per board.


The best route is by rail or London Underground.  The Francis Crick Institute is a 2 minute walk from London St Pancras International Station, and 3 minutes from London Kings Cross Station, which can be reached by London Underground (Keeping London moving – Transport for London (  London is served by several airports and the Eurostar terminates at St Pancras.