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UK-QSAR Spring 2018

The UK-QSAR and ChemoInformatics Group

Welcome to the Spring 2018 UK-QSAR Newsletter!

Our joint UKQSAR/MGMS Spring 2018 meeting is nearly upon us, and registration for the event has already closed.  If you have not registered but would still  like to express your interest in attending should space become available, please email smaginn@chemcomp.com.  The meeting will take place at the beautiful University of Cardiff on 11th & 12th April 2018 and will focus around the theme of “Structure-Activity Relationships”.

Please note that our Autumn Meeting will be held in the Oxford area – more details on the date and venue will be released soon, so do keep an eye on the website for updates.

UK-QSAR meetings are often oversubscribed so do register asap to avoid disappointment.  If you have registered already but can no longer attend PLEASE LET US KNOW so we can release your place.  Details of the talks and links to the speaker abstracts are available below should you wish to explore some of the upcoming topics in more detail ahead of the meeting.

More information on the MGMS is 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  newsletter@ukqsar.org.

Spring 2018 UKQSAR/MGMS Meeting                        

Steve Maginn, Chemical Computing Group Inc & Jamie Platts, University of Cardiff

We look forward to welcoming you to the UKQSAR group and the Molecular Graphics and Modelling Society’s (MGMS’) joint meeting at Cardiff University, which takes place on 11th and 12th April.

The theme of the meeting is “Structure Activity Relationships”, and the event is broken down into individual sessions on the themes of “SAR Exploration and Prediction” (7 talks, on Wednesday April 11th), “SAR in the Solid State” (3 talks, Thursday April 12th), “New Modelling Techniques” (3 talks, Thursday April 12th) and “The Role of Water in Frustrating and Enhancing SAR” (2 talks, Thursday April 12th). The UKQSAR group’s poster prize winner from the last meeting in Manchester, Irfan Alibay, will also give a talk. Full details of the programme of talks can be found online, with talk abstracts available to download.

In addition to the oral presentations, 22 poster abstracts have been submitted; the posters will be available to view alongside the break and lunchtime catering in Cardiff, with the commercial exhibition. There will be a “flash presentation” session just before lunch on the first day of the conference, to give presenters an opportunity to whet attendees’ appetites and advertise their work. The poster list and abstracts are available on our website.  A prize of £100, kindly sponsored by the journal “Biomolecules”, will be presented to the author of the poster adjudged to be the best.

There will be a small commercial exhibition at the conference, consisting of displays from Optibrium, Simulations Plus, Schrödinger, CDD and Cresset. We thank them in advance very much for their participation.

The local organiser at Cardiff is Dr Jamie Platts, a member of the MGMS committee and co-editor of the MGMS’ Journal of Molecular Graphics and Modelling. Dr Platts is Reader in Computational Chemistry at Cardiff University. His group has a wide range of interests, focussing particularly on development and use of quantum mechanical (ab initio, DFT, semi-empirical) and hybrid QM/MM methods for problems in inorganic and biological chemistry. A long-standing interest has been accurate but efficient estimation of non-covalent interactions such as hydrogen bonding and p-stacking. These have allowed examination of the structures of peptides and nucleic acids, and to evaluate binding modes of potential drug molecules, as well as to assessing the subtle changes on DNA structure and dynamics that result from epigenetic modifications. Recent highlights include multiscale models of the role of transition metals in Alzheimer’s disease, in which a hierarchy of methods from DFT to molecular mechanics has been used to assess possible metal binding modes and their effect on the flexibility of the amyloid-b peptide that is known to aggregate within the brains of Alzheimer’s patients.

Jamie Platts, Steve Maginn, and the programme committee, are all looking forward very much to seeing you in Cardiff.

 

 

About the MGMS                                                       

The Molecular Graphics and Modelling Society (MGMS) was founded more than 35 years ago by a group of pioneering scientists in the field, from both industry and academia, and is now a leading society bringing together researchers from both backgrounds.

The Society organises around 3-6 meetings per year, which can range from one-day meetings on a specific topic, to a multi-day international conference on a broader subject field, such as “Biomolecular Simulations”, for example. Our community has a broad range of interests in the fields of molecular simulations and graphics, including the modelling of biological systems, graphical representations of molecules, bio- and chemoinformatics, small molecule modelling, methods development, as well an interest in new computer architecture development.

The MGMS supports scientists at the start of their career through a number of initiatives. The Young Modellers’ Forum (YMF) is a free one-day conference which runs towards the end of each year, providing the opportunity for research students to present their work – either as a talk or a poster – to audiences with an interest in the field. The MGMS also sponsors events organised by other societies, providing the organisers with a number of student bursaries, thereby enabling students to attend the conference. The MGMS Silver Jubilee Prize, awarded annually, was instituted to commemorate our 25th anniversary (more than 10 years ago now!), and recognises a post-doctoral scientist in academia or in industry, who in only a few years has demonstrated significant scientific impact. The most recent winner (2017) is Dr David Glowacki of the University of Bristol.

In conjunction with Elsevier, the MGMS publishes the Journal of Molecular Graphics and Modelling. The journal is published 8 times a year and is devoted to high quality practical and theoretical papers on the use of computers for the investigation of molecular structure, function and interaction.

Although founded in the UK, the Society has affiliated “chapters” in Germany and in Australasia, who also organise meetings locally.

The MGMS would like to warmly invite members of the UKQSAR group to consider joining the Society. Members receive regular email updates about events of relevance, including information about relevant job vacancies, and enjoy discounted registration rates at Society meetings. More information is available at the Society’s website, www.mgms.org.

Suggested Pre-Reading List for the Spring 2018 Meeting

From Sebastien Guesné, for his presentation “Application of conformal prediction in a more formal definition of applicability domain”, 14:00 on Wednesday 11th April:

From Irfan Alibay, for his presentation “Probing conformational landscapes using swarm-enhanced sampling molecular dynamics”, 13:30 on Thursday 12th April:

https://chemrxiv.org/articles/Identification_of_rare_Lewis_oligosaccharide_conformers_in_aqueous_solution_using_enhanced_sampling_molecular_dynamics/5469241

Jobs

Associate Principal Scientists, AstraZeneca, various locations.

Post Doc Fellow – Predictive chemistry tools for route design, AstraZeneca, Macclesfield, UK

Post-doctoral researcher in Computational Chemistry, Syngenta, Jealott’s Hill, UK.

Various positions, Benevolent.ai, London, Cambridge, New York.

Application Scientist, CCG Inc, Cambridge, UK or Cologne, Germany.

Head of Software Development, CCDC, Cambridge, UK.

Application Scientist (Materials), CCDC, Cambridge, UK.

Scientific Software Developers, CCDC, Cambridge, UK.

Computational Chemist, Cresset, Cambridge, UK.

Chemoinformatics Scientist, Altran, Zurich, Switzerland.

Upcoming Meetings

The following meetings may be of interest to our readers:

RSC/SCI Kinase 2018, 14-15th May, Cambridge, UK.

Cambridge Chemoinformatics Network Meeting, 16th May, Cambridge, UK.

CCG European User Group Meeting, 15-18th May, Basel, Switzerland.

ICCS Chemical Structures Conference, 27th-31st May, Noordwijkerhout, The Netherlands.

Cresset User Group Meeting 2018,  June 21-22nd, Cambridge, UK.

MGMS Discrete Models and Formal Verification in Biology, 29-31 Aug, Cambridge, UK.

EuroQSAR 2018, 16-20 September, Greece

UKQSAR Autumn Meeting, Date TBA, Oxford, UK.

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