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UK-QSAR Spring 2019

The UK-QSAR and ChemoInformatics Group

Welcome to the Spring 2019 UK-QSAR Newsletter!

We’re looking forward to the upcoming Spring Meeting, which will take place in Downing College, Cambridge on Thursday 4th April 2019.  More details are below.  The meeting is currently full, so if you would like to be added to the waiting list for a spot then please email  richard.hall@astx.com.

As the meeting is currently  oversubscribed  PLEASE LET US KNOW if you can no longer attend so that we can release your place.

Downing College should provide an excellent backdrop for the meeting, being centrally located whilst surrounded by 20 acres of grounds.  Some information on the college can be found below.

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

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

We look forward to seeing you in Cambridge in April, or at the Autumn Meeting, which is scheduled for 26th September in Nottingham.

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

Spring Meeting Information

The UKQSAR Spring 2019 will take place in the Howard Theatre at Downing College, Cambridge, CB2 1DQ on Thursday 4th April 2019.  The event is hosted by Astex Pharmaceuticals and is themed around structure-based drug discovery.

Downing College is located in the centre of Cambridge and Cambridge Railway Station is just 15 minutes’ walk away. If you are travelling by car, Cambridge park and ride has free parking, and buses to the city centre cost three pounds for a return ticket – see http://cambridgeparkandride.info/index.shtml  for more details.  Cambridge Bus Station is 10 minutes’ walk from Downing College.  Extremely limited car parking is offered by invitation only – please contact richard.hall@astx.com for more details.

If you require overnight accommodation please have a look at https://www.visitcambridge.org/accommodation for details of hotels in the city centre, or https://www.universityrooms.com/en-GB/city/Cambridge if you’d consider staying in nearby college accommodation.

There will be an informal dinner and drinks (self funded) in central Cambridge on Wednesday 3rd April (the evening before the meeting) – please contact richard.hall@astx.com for more details.

Downing College, Cambridge                                                   

Downing College was founded in 1800 by a bequest from Sir George Downing, using inherited wealth from his grandfather, who not only built 10 Downing Street, but also served under both Cromwell & Charles II.  Sir George had no direct heirs (since his child bride refused to live with him, instead opting to serve as a Maid of Honour to Queen Anne) and left his estate to his cousin, Jacob.  After much legal dispute, eventually the family allowed the bequest to be used to set up the college, and it was granted a Royal Charter in 1800.

Now the college not only boasts an impressive 20 acres of gardens & grounds, bang in the centre of Cambridge, but it has recently become home to the Cambridge Rowing Tank, which is open to all rowing clubs and schools in and around Cambridge.  The tank can hold up to 8 rowers, and comprises two 50-feet pools (one on each side of the “boat”) and is set up with live-streaming video cameras to allow the rowers to observe their technique as they row.  Downing rowers appear make good use of the facility as both their men’s and women’s teams sit near the top of Division 1 in the University Bumps competitions.

Alumni of the college include Andy Hamilton, John Cleese & Brian Redhead.

Suggested Reading Material

Using evolutionary sequence variation to build predictive models of protein structure and function, Lucy Colwell:

https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0028766

Utility of simulation methods from an industry perspective, Herman van Vlijmen:

https://www.ncbi.nlm.nih.gov/pubmed/25625324

https://www.ncbi.nlm.nih.gov/pubmed/30776226

Reaction class recommender systems in de novo drug design, Gianmarco Ghiandoni:

https://pubs.acs.org/doi/10.1021/ci800413m

https://www.igi-global.com/article/multi-label-classification/1786

https://bmcbioinformatics.biomedcentral.com/articles/10.1186/s12859-015-0774-y

Druggable targets beyond the obvious, Bissan Al-Lazikani:

https://cansarblack.icr.ac.uk/

Electrostatic Complementarity as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes, Mark Mackey:

https://pubs.acs.org/doi/10.1021/acs.jmedchem.8b01925

Pushing the boundaries of fragment-based discovery, Chris Murray:

https://www.sciencedirect.com/science/article/pii/S1359644619300017

Using structural information to aid in-silico therapeutic design from next-generation sequencing repertoires of antibodies, Charlotte Deane:

https://www.pnas.org/content/116/10/4025.short?rss=1

http://www.jimmunol.org/content/201/8/2502

Dynamic docking to investigate thermodynamics and kinetics of drug-target binding, Andrea Cavalli:

https://www.annualreviews.org/doi/abs/10.1146/annurev-physchem-042018-052340?journalCode=physchem

https://pubs.acs.org/doi/10.1021/acs.jmedchem.5b01684

Structure-based design of a potent and selective ATAD2 bromodomain inhibitor, Sam Hughes:

https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b00772

https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b00773

 

Jobs

Machine Learning for Chemical Synthesis, AstraZeneca, Gothenburg, Sweden

Cheminformatics Data Scientist, Research and Applications Scientist – Discovery (and other roles),  CCDC, Cambridge

Research Software Engineer, Dept of Statistics, University of Oxford

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

Research Leader CADD, Charles River, Chesterford Park, Essex

Senior Scientist CADD, Charles River, Chesterford Park, Essex

Computational Chemist, Evotec, Abingdon, Oxfordshire

Chemoinformatics Data Scientist, Machine Learning, BenevolentAI, London or Cambridge

Upcoming Meetings

The following meetings may be of interest to our readers:

30th Symposium on Medicinal Chemistry in Eastern England, 2nd May 2019, Hatfield

Cambridge Chemoinformatics Meeting, 15th May 2019, Cambridge

CCG User Group Meeting, 22-24th May 2019, Oxford

Cresset User Group Meeting, 20-21st June 2019, Cambridge

8th Joint Sheffield Conference on Chemoinformatics, 17-19th June 2019, Sheffield

2nd RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry, Cambridge

UK-QSAR Autumn Meeting, 26th September 2019, Nottingham (details will be posted nearer the time)

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

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