UK QSAR Newsletter Spring 2021

UK-QSAR Spring 2021
The UK-QSAR and ChemoInformatics Group
Welcome to the Spring 2021 UK-QSAR Newsletter!

So we’re in a new year, but sadly not fully out of the Covid woods yet, so, somewhat predictably, our upcoming Spring Meeting will again be a virtual event, taking place on Tuesday 27th April 2021.The meeting will be fully virtual and will be centred on augmented learning and retrosynthesis.  More details on the meeting are belowRegistration is now open.As we perhaps begin to emerge from the pandemic, has the last year been beneficial for science?  A personal reflection from Susan Boyd is below.

The format for the Autumn Meeting is still under discussion and will be reviewed in light of the pandemic situation closer to the time.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

Spring Meeting Information
The virtual meeting will be held on Tuesday 27th April, and as ever the meeting is free to attend, although delegates will need to register before 20th April.  The meeting will focus on augmented reality and retrosynthesis. Speakers include Rachel Pirie who won the poster prize winner at the Autumn 2020 meeting,  Quentin Perron from Iktos, Regina Barzilay from MIT, Samar Mahmood from Optibrium, Sereina Riniker from ETH Zurich and James Webster from the University of Sheffield.  The provisional agenda is:

1145-1200 Welcome
1200-1230 Investigations into reaction vector based Monte Carlo tree search for generative drug design,
James Webster, The University of Sheffield
1230-1300 3D Shape Similarity Using the Kähler Potential,
Rachael Pirie, University of Newcastle
1300-1400 Lunch & Posters
1400-1430 Integrating synthetic accessibility with AI-based generative drug design
Quentin PerronIktos
1430-1500 Handling Imbalanced Data in Machine Learning Classifiers
Sereina Riniker, ETH-Zurich
1500-1530 Break
1530-1600 Infusing biology into property prediction models
Regina Barzilay, MIT
1600-1630 A Global Deep Learning Model for Global Health Drug Discovery
Samar Mahmood, Optibrium
1630-1645 Final Remarks

For Better of Worse?  The Effects of Covid on Science  
A personal take by Susan Boyd, CompChem Solutions Ltd.

Science has probably never had such a high public profile in the UK than has been the case for the last year.  But this comes with both benefits and drawbacks for the scientific community.With Covid hitting the news on a daily basis, we have become a nation of armchair epidemiologists, immunologists and vaccinologists, listening to the science the government reportedly follows, and trying to work out what will – or should – happen next.In the eyes of the public, the white-coated scientists are no longer the eccentric “boffins” who used to be so parodied by the media.  Nope, those scientists have become heroes, leading the heady charge towards normality as we try to escape the pandemic.  This has plus sides.  It could inspire a new generation into science and medicine, leading innovation into new areas of medical research.  In the short term it may lead to more funding and investment in biotech areas seen as relevant to the current, or future pandemics.  But there are down sides too.  Whilst some research has benefited from the pandemic, much other research has seen its funding and investment drop, and the pandemic has, if not halted, then certainly impeded the rate of progress of many research projects.As we emerge from this pandemic the funding bodies and capital investors need to maintain a breadth of vision to ensure research can continue to forge ahead in all areas of biomedical science, and not just focus on those which have become the topic of typical dinner-table conversations during the pandemic.  Science has a lot of catching up to do, and for that it will need support.


Senior Computational Chemist Astra Zeneca, Pharmaceutical Technology and Development, Macclesfield, UK
Computational Chemist Oncology AstraZeneca, Medicinal Chemistry, UK, US, Netherlands (Acerta)
Senior Computational Chemist, Sygnature Discovery, Nottingham or Alderley Park, UK
Research & Applications Scientist, CCDC, Cambridge, UK
Multiple positions, Exscientia, Oxford, UK
Application Scientist (and other roles), Chemical Computing Group, Cambridge, UK
Computational Chemist, Domainex, Cambridge UK
Senior Scientist CADD, Charles River Laboratories, Cambridge, UK
Research Leader CADD, Charles River Laboratories, Cambridge, UK
Computational Chemistry Group Leader, Syngenta, Bracknell, UK
Team Leader, Comp Chem, Evotec, Abingdon, UK
Computational Chemistry Postdocs; Discovery Services Scientist (and others), Cresset, Lilltington, UK
Bioinformaticians, Data Analysts, Curators (and others), Healx, Cambridge/Remote, UK
Various positions,, London, UK

Upcoming Meetings

The following meetings may be of interest to our readers:

UKQSAR Autumn 2021 Meeting, Details TBC
Open-Source Tools for Chemistry Workshops (ChimeraX; Chemical Structure Standardization; Docking with GNINA; Advanced DataWarrior), 25th March – 24th June 2021
AI 4 Proteins Seminar Series 2021, 14th April – 17th June 2021
Kinase 2021; 9th RSC-SCI Symposium on Kinase Inhibitor Design, 14-15th April 2021
3rd RSC-SCI Symposium on Transporters in Drug Discovery and Development, 29th April 2021
Cambridge Cheminformatics Meeting, 2nd June 2021
21st SRC-SCI Medicinal Chemistry Symposium, 13th-15th September 2021