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UK-QSAR Autumn 2019

The UK-QSAR and ChemoInformatics Group

Welcome to the Autumn 2019 UK-QSAR Newsletter!

It’s not long now until our next UKQSAR meeting, which will be held at Sygnature in Nottingham on Thursday 26th September.  As ever there is no cost to attend the meeting, but advance registration is necessary.  There is still time to register so if you’d like to come please sign up as soon as possible before the places fill up.

DO LET US KNOW if you have already signed up but can no longer attend so that we can release your place.

The main theme of the meeting is based on blurring of the lines between QSAR and simulation but the agenda is quite wide-ranging and there should be talks of interest to many of our members.

Many thanks to Sygnature for hosting the meeting.  Their premises are within BioCity Park in Nottingham, and some further information on the meeting and the venue can be found below.

Some of the speakers have kindly suggested some background reading material which may be of interest ahead of the meeting.

Also coming up soon (8th October) is the ChEMBL 10-year anniversary symposium, which is free to attend.  Some more information on this is below,, but final numbers are needed by 20th September so do act quickly if you’d like to attend.

The QSAR2020 International Workshop on Environmental and Health Sciences will be held in the USA next June and more information on the meeting is below.

You’ll also find the regular articles on Jobs and Upcoming Meetings.

Looking ahead, our Spring 2020 Meeting will be held on 23rd April at Alderley Edge Conference Centre and is being organised by the Medicines Discovery Catapult so do put a placeholder in your calendar for that one.  More information will be available closer to the event.

As ever, please send any feedback or suggestions you have for future newsletters to Susan Boyd at  newsletter@ukqsar.org.

Autumn Meeting Information

The UKQSAR Autumn 2019 meeting  will take place at the Innovation Building, Sygnature Discovery, BioCity, Pennyfoot Street, Nottingham NG1 1GF on Thursday 26th September 2019.  The event is hosted by Sygnature Discovery and is themed around blurring the lines between QSAR and simulation, including talks aimed at comparing techniques such as FEP with QSAR for tackling the same problem, for example.  Not all of the talks fit this category, however, with machine learning and structure-based approaches adding some diversity to the agenda.

The venue is the ex-Boots Pharmaceuticals site, where Ibuprofen was discovered (there’s a blue plaque at the entrance to the main building).  The site was acquired by Knoll (part of BASF) in 1995, and then gifted to Nottingham Trent University in 2002.  BioCity Science Park was founded a year later.

Sygnature Discovery was founded in 2004 by Dr Simon Hirst, and has grown to over 250 employees offering integrated drug discovery contract research for many clients, delivering thirty clinical candidates to our clients since 2011.  In 2017 Sygnature moved into the Innovation Building (attached picture), a brand new facility, consisting of laboratories for chemistry, biology and DMPK.

If you’re travelling by train, regular trains run direct from London (journey time two hours).  Sygnature Discovery is just over half-a-mile from the railway station.  To travel from the station to the venue, Cloud Cars offers an eco-friendly taxi service.  The entire fleet is of environmentally-friendly hybrid cars, which run on a combination of electricity and petrol, significantly reducing emissions.  Book via this weblink or by telephone on 01158 244244.   Card only, fixed-price fares.  Alternatively, standard, gas-guzzling, greenhouse gas emitting taxis are available through DG Cars who are open 24 hours a day!  Book via this weblink or by telephone on 01159 500500 and 01159 607607.

If you’re coming by car there is a car park immediately behind the Innovation Centre, run by the city council, Motorpoint Arena.  The charge for tickets bought before 9.30 am is £4.50 for 24 hours, and you should buy your ticket from the machine. More info is here.

If you require overnight accommodation hotels to consider include the Jury’s Inn (4*), the Premier Inn or the Ibis Hotel.

There will be an informal dinner and drinks (self funded) at the Canalhouse pub in Nottingham on Wednesday 25th September (the evening before the meeting) – please contact Steve St-Gallay for more details.

ChEMBL Anniversary Symposium                                                   

2019 sees the celebration of the 10th anniversary of the first public release of the ChEMBL database. To recognise this important landmark EMBL-EBI are organising a one-day symposium on 8th October at the Wellcome Genome Campus in Hinxton, to celebrate the work achieved by ChEMBL during its first ten years, and to look forward to its future.  The symposium is free to attend but attendees must register in advance.

The agenda features an impressive roll-call of big names in our field, including Janet Thornton, John Overington, Brian Shoichet and Richard Hall.

The talks will be followed by a celebratory birthday cake and drinks reception.

The symposium is aimed at ChEMBL users and collaborators from academia, industry and not-for-profit institutes.

Participants are encouraged to bring a scientific poster to showcase their ChEMBL-related work for display during the symposium (although this is not a requirement for attendance!).

QSAR 2020

Next year’s International Workshop on QSAR in environmental and Health Science will be held at Durham, North Carolina from 8-11th June.  Next year’s conference aims to broaden its scope from QSARs underpinned by traditional (eco)toxicity data to New Approach Methodologies (NAM).  NAM is a broadly descriptive term for any non-animal technology, methodology or approach or combination thereof that can be used to provide information on chemical hazard and risk assessment. To that end, they are collaborating with International Council of Chemical Associations’ Long-Range Research Initiative (ICCA-LRI) and American Society of Cellular Computational and Toxicology (ASCCT) to widen outreach to interested stakeholders.

This workshop aims to bring together scientists from around the world along with developers and users of predictive models and their underlying data, to foster discussion and debate around the practical implementation of these approaches. QSAR2020 will focus on answering questions such as:

· How should we view and account for the assumptions of the traditional toxicity data in risk/safety assessment?

· How should we be applying and interpreting NAM data?

· How should we be benchmarking the performance and characterising both confidence and uncertainty of new predictive models?

· How can the level of curation of data used to build predictive models be made explicit?

· What are the short and long-term research and development needs?

More information on the meeting can be found here.

Suggested Reading Material

Machines Learning Chemistry, Jonathan Hirst:

https://www.nature.com/articles/nature25978

https://science.sciencemag.org/content/360/6385/186

http://www.eurekaselect.com/69157/article

Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors, Antonella Ciancetta:

https://doi.org/10.1021/acsomega.8b01237

Modelling Macrocycles with Molecular Dynamics and Machine Learning, Graeme Robb:

 https://doi.org/10.1021/acs.jmedchem.7b00359

 https://doi.org/10.1021/acschembio.8b00698

 https://doi.org/10.1016/j.bmc.2013.10.003

Active Search for Computer-Aided Drug Design, Steven Oatley:

https://onlinelibrary.wiley.com/doi/abs/10.1002/minf.201700130

Application of FEP and QSAR methods to medicinal chemistry projects, Richard Lonsdale:

https://pubs.acs.org/doi/10.1021/ja512751q

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3657086/

Jobs

Research Leader CADD, Charles River, Chesterford Park, Essex

Senior Scientist CADD, Charles River, Chesterford Park, Essex

Application Scientist (and other roles), Chemical Computing Group, Cambridge

Various positions, Benevolent.ai, London

Augmented Drug Design, AstraZeneca, Cambridge

Computational Biologist (via recruiter), Cambridge

Open Targets Informatics Science Director, EBI, Hinxton

Computational Systems Biologist – Drug Matching, Healx, Cambridge

Upcoming Meetings

The following meetings may be of interest to our readers:

EMBL-EBI Workshop: Modelling molecular mechanisms from basic science to drug discovery, 2nd October 2019, Cambridge, UK

10 Years of ChEMBL, 8th October 2019, Cambridge, UK.

9th Meeting of the French Society of Chemoinformatics, 21-22 November 2019, Paris

In-Silico Network Toxicology Meeting, 26th November 2019, Cambridge

Young Modellers’ Forum, 29th November 2019, London

UK-QSAR Spring  Meeting, 23rd April 2020, Alderley Park (details will be posted nearer the time)

QSAR2020, 8-11th June 2020, Durham, USA

 

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