{"id":2392,"date":"2021-10-03T14:54:52","date_gmt":"2021-10-03T13:54:52","guid":{"rendered":"https:\/\/ukqsar.org\/?p=2392"},"modified":"2021-10-03T14:56:38","modified_gmt":"2021-10-03T13:56:38","slug":"uk-qsar-newsletter-spring-2021","status":"publish","type":"post","link":"https:\/\/ukqsar.org\/index.php\/2021\/10\/03\/uk-qsar-newsletter-spring-2021\/","title":{"rendered":"UK QSAR Newsletter Spring 2021"},"content":{"rendered":"\n
UK-QSAR Spring 2021<\/strong><\/td><\/tr>
The UK-QSAR and ChemoInformatics Group<\/strong><\/td><\/tr>
Welcome to the Spring 2021 UK-QSAR Newsletter!<\/strong>

So we\u2019re 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\u00a0and will be centred on augmented learning and retrosynthesis.\u00a0 More details on the meeting are\u00a0below<\/a>.\u00a0Registration<\/a>\u00a0is now open.As we perhaps begin to emerge from the pandemic, has the last year been beneficial for science?\u00a0 A personal reflection from Susan Boyd is\u00a0below<\/a>.

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\u2019ll also find the regular articles on\u00a0Jobs<\/a>\u00a0and\u00a0Upcoming Meetings.<\/a>As ever, please send any feedback or suggestions you have for future newsletters to Susan Boyd at\u00a0\u00a0newsletter@ukqsar.org.<\/a>

Spring Meeting Information
<\/strong>The virtual meeting will be held on Tuesday 27th April, and as ever the meeting is free to attend, although delegates will need to\u00a0register<\/a>\u00a0before 20th April.\u00a0 The meeting will focus on augmented reality and retrosynthesis. Speakers include Rachel Pirie who won the poster prize winner at the Autumn 2020 meeting,\u00a0 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.\u00a0 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 K\u00e4hler 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?\u00a0 The Effects of Covid on Science\u00a0\u00a0<\/strong>
A personal take by Susan Boyd, CompChem Solutions Ltd.<\/em>

Science has probably never had such a high public profile in the UK than has been the case for the last year.\u00a0 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 \u2013 or should \u2013 happen next.In the eyes of the public, the white-coated scientists are no longer the eccentric \u201cboffins\u201d who used to be so parodied by the media.\u00a0 Nope, those scientists have become heroes, leading the heady charge towards normality as we try to escape the pandemic.\u00a0 This has plus sides.\u00a0 It could inspire a new generation into science and medicine, leading innovation into new areas of medical research.\u00a0 In the short term it may lead to more funding and investment in biotech areas seen as relevant to the current, or future pandemics.\u00a0 But there are down sides too.\u00a0 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.\u00a0 Science has a lot of catching up to do, and for that it will need support.

Jobs<\/strong>

Senior Computational Chemist\u00a0<\/a>Astra Zeneca, Pharmaceutical Technology and Development, Macclesfield, UK
Computational Chemist Oncology<\/a>\u00a0AstraZeneca, Medicinal Chemistry, UK, US, Netherlands (Acerta)
Senior Computational Chemist<\/a>, Sygnature Discovery, Nottingham or Alderley Park, UK
Research & Applications Scientist<\/a>, CCDC, Cambridge, UK
Multiple positions<\/a>, Exscientia, Oxford, UK
Application Scientist (and other roles)<\/a>, Chemical Computing Group, Cambridge, UK
Computational Chemist<\/a>, Domainex, Cambridge UK
Senior Scientist CADD<\/a>, Charles River Laboratories, Cambridge, UK
Research Leader CADD<\/a>, Charles River Laboratories, Cambridge, UK
Computational Chemistry Group Leader<\/a>, Syngenta, Bracknell, UK
Team Leader, Comp Chem<\/a>, Evotec, Abingdon, UK
Computational Chemistry Postdocs; Discovery Services Scientist (and others)<\/a>, Cresset, Lilltington, UK
Bioinformaticians, Data Analysts, Curators (and others)<\/a>, Healx, Cambridge\/Remote, UK
Various positions<\/a>, Benevolent.ai, London, UK

Upcoming Meetings<\/strong>

The following meetings may be of interest to our readers:

UKQSAR Autumn 2021 Meeting<\/a>, Details TBC
Open-Source Tools for Chemistry Workshops<\/a>\u00a0(ChimeraX; Chemical Structure Standardization; Docking with GNINA; Advanced DataWarrior), 25th March \u2013 24th June 2021
AI 4 Proteins Seminar Series 2021<\/a>, 14th April \u2013 17th June 2021
Kinase 2021<\/a>; 9th RSC-SCI Symposium on Kinase Inhibitor Design, 14-15th April 2021
3rd RSC-SCI Symposium on Transporters in Drug Discovery and Development<\/a>, 29th April 2021
Cambridge Cheminformatics Meeting<\/a>, 2nd June 2021
21st SRC-SCI Medicinal Chemistry Symposium<\/a>, 13th-15th September 2021\u00a0
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UK-QSAR Spring 2021 The UK-QSAR and ChemoInformatics Group Welcome to the Spring 2021 UK-QSAR Newsletter! So we\u2019re in a new<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_feature_clip_id":0,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_post_was_ever_published":false},"categories":[5],"tags":[],"class_list":["post-2392","post","type-post","status-publish","format-standard","hentry","category-newsletter"],"aioseo_notices":[],"aioseo_head":"\n\t\t\n\t\n\t\n\t\n\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t