UK-QSAR Newsletter Autumn 2020

The UK-QSAR and ChemoInformatics Group

Welcome to the Autumn 2020 UK-QSAR Newsletter!

In this strangest of years, it will come as no surprise that the upcoming UKQSAR meeting will be a virtual event. This is new territory for us, with some advantages being that we can potentially reach a larger audience than ever before, and that geographical limitations will only be restricted by the reliability of your broadband!The meeting – originally planned as our Spring 2020 face-to-face meeting back in April –  will be hosted by Medicines Discovery Catapult in Alderley Edge, and will be centred on accelerating lead optimisation.  A panel discussion is planned, and there will be an interactive poster session.  More details on the meeting are below.  Please note that even if you previously registered for the Spring 2020 meeting you will still need to register for the upcoming virtual event.  Registration closes 10th October.In this Covid year, we’ve had to learn to live with the “new normal”, and all of us have been affected to some extent. We look at a new take on “Virtual Reality”, and also some resources which are available to our community as we spearhead the fight against the virus.

coronavirus , COVID-19

GoLabster is a new venture headed up by Richard Lingard (ex-Biovia, Dotmatics, Charles River, Thomson Reuters to name a few of his previous lives….).  Their platform aims to organise, query and consolidate chemistry and associated biological data, but first they need datasets with which to test their system.  If you have a suitable dataset you could share then do let Richard know.  In return, you’d benefit from free access to their platform.  More details are below. You’ll also find the regular articles on Jobs and Upcoming Meetings. As ever, please send any feedback or suggestions you have for future newsletters to Susan Boyd at

Autumn Meeting Information

The virtual meeting will be held on Thursday 15th October 2020 from 9.00-16.30, and as ever the meeting is free to attend, although delegates will need to register before 10th October.  The meeting will focus on accelerating hit-2-lead and lead optimisation.Practical applications of AI and advanced simulations in drug discovery will be highlighted, together with recent developments to enhance the effectiveness of these approaches including novel ways to describe and featurise molecules. Speakers include Ola Engkvist, Jess Stacey, Catarina Santos, Al Dossetter, Charlie Bury and Ellen Guest.These computational approaches rely critically on the data that support them and on efficient ways to convert design ideas into reality.  High content screening is generating ever-richer data with increasing physiological relevance. This has the potential to move key decisions earlier in the discovery pipeline and streamline the process. Extracting information from these images presents new challenges and opportunities and developments here have been rapid. Professor Neil Carragher from the University of Edinburgh will describe progress here. Transforming in silico molecule designs into reality efficiently is another key aspect. Prof Mimi Hii from Imperial College will describe the automated synthetic approaches being developed in her labWe will have a panel discussion led by Andrew Leach, on “Education and training – evolving to meet the changing needs of computational chemistry” ; a vital topic in a rapidly changing field. Audience participation is encouraged so please put on your thinking caps and line up some questions to put to the panel!  The panel comprises Sam Hughes (AstraZeneca), Mike Bodkin (Evotec), Zara Sands (Confo Therapeutics), Luciano Gerber (Manchester Metropolitan), Hannah Bruce MacDonald (MSD) and Wendy Warr (Wendy Warr).The poster session will also be interactive. Topics include generative models creating novel compounds with desired ADME properties, sharing of private QSAR models, expanding the use of alchemical methods in bioactivity prediction, the importance of interpretable predictive models, fast generation of bioactivity data to support LO, medicinal chemistry platforms integrating multiple design techniques, novel 3D shape descriptors and more.

Covid-19 Resources for Comp Chemists  

2020 has so far been a busy year for medical research, with many of our commercial and academic colleagues racing towards finding a vaccine for Covid-19 or to repurposing/discovering new therapeutics to treat patients with the condition. A helpful corollary of this is that there are now many useful Covid-19 resources available online which can benefit our community as we continue our research into tackling this dreadful disease which has affected all of our lives over this last year. Medicines Discovery Catapult have themselves collated a number of useful resources on their website, including a link to currently described preclinical candidates being investigated for the disease, and a link to recent literature about the virus. CRUK’s CanSAR Black tool from the ICR now has a Covid section, where users can query their collated data for compounds or proteins relevant to Covid-19.The PDB now has a dedicated page collating the current Covid-19 crystal structures – of which there are many, thanks, in part, to the huge Diamond XChem fragment screen conducted earlier this year.  A multinational academic consortium involving NIH have also collated many of the structures for easy access. Finally, the Covid-19 Data Portal, operated by EMBL-EBI and their partners, has pulled together Covid-19 relevant datasets (viral/host sequences, expression patterns, pathway information) to accelerate research.

2020: The Virtual Reality has Arrived……

2020 has been a year like no other.  Who could have predicted back at New Year just what was going to hit us?  The first half of this year saw unprecedented changes to our everyday personal and working lives, and as we hopefully edge towards some better way of successfully co-habiting our planet with this new virus, some of these changes may be here to stay. Many of us comp chemists have become used to working remotely, interacting virtually with our colleagues – both for business meetings, and often, also for “virtual coffee breaks” to avoid climbing those virtual walls of our new confinement.  Some of us love it, some of us can’t stand it, but all of us have had to learn more about Zoom/Teams/BlueJeans/etc than is probably recommended for a decent night’s sleep.  Did you know that not only can you do a Teams meeting from your “virtual beach” but you can even choose a BBC TV studio background (see This is, of course, our first virtual UKQSAR meeting.  Whilst we may not be able to interact and network quite so naturally as we could in person, we can, on the other hand, reach a much larger audience, potentially from much further afield, and our reduced carbon footprint is something else we should applaud.  Please do send your feedback on the meeting to – if this is successful then we may well be able to continue some virtual access to meetings going forward.  But watch out for those dodgy Teams backgrounds.  Virtual reality has taken on a whole new meaning in 2020!


Ever had to consolidate, organise and curate small molecule and associated data? GoLabster aims to make it fast and easy with their platform. They are looking for sample data sets to test the system before the first release. To try it at no cost please contact


Lead Computational Chemist, Wren Therapeutics, Cambridge, UK
Senior Computational Chemist, Sygnature Discovery, Nottingham or Alderley Park, UK
Research & Applications Scientist, CCDC, Cambridge, UK
Computational Structural Biology Senior Research Scientist, AstraZeneca, Cambridge, UK
Placement Students, GSK, Stevenage, UK (1yr placements)
Multiple positions, Exscientia, Oxford, UK
Application Scientist (and other roles), Chemical Computing Group, Cambridge, UK
Senior/Principal Scientist: Computational Chemistry, MOA-Technology, Oxford, UK
Various positions,, London, UK

Upcoming Meetings

The following meetings may be of interest to our readers:
RDKIT UGM, 6-8th October 2020 (virtual)
CCDC Global UGM, 14th October 2020 (virtual)
16th German Conference on Chemoinformatics and SAMPL Satellite Workshop, 2-4th November 2020 (virtual)
UKQSAR Spring 2021 Meeting, Details TBC