Autumn 2018 Newsletter



UK-QSAR Autumn 2018

The UK-QSAR and ChemoInformatics Group

Welcome to the Autumn 2018 UK-QSAR Newsletter!

We are looking forward to the Autumn 2018 meeting in Oxford next Wednesday.  Registration has closed but if you’d like to come please email as you can be put on a waiting list for places.

The meeting  – hosted jointly by UCB, Vertex and Evotec – will be held at the Talbot Hall in the beautiful Lady Margaret Hall, and will be based around the themes of disease focused discovery and target based discovery, with some talks on FBDD and ADMET to complete the programme.  Some background to LMH is below.

There will be no parking on site.  Although there is limited on-street parking in the vicinity, we’d strongly recommend using the Oxford Park & Ride service to travel to the venue if coming by car.  Otherwise, please use public transport.  Location  and travel options are on the LMH website.

If you’re around on the Tuesday evening before the meeting, folks will meet in The Eagle and Child pub from around 7pm, where you can eat if you wish, or just have a social drink.

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.

In other news, the EMBL-EBI folks have been working hard on a new interface to ChEMBL – some information is below.  They would really love your feedback so please give it a go!

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

LMH – Some Background

LMH is a pioneering Oxford University college. In 1879, it became the first to educate women – until then excluded from Oxford. Men were admitted in 1979 and, in 2016, it became the first Oxbridge college to establish a Foundation Year for under-represented students. The college was founded by Edward Talbot, Warden of Keble College, and his wife Lavinia. The College was named after Margaret Beaufort, mother of Henry VII. Elizabeth Wordsworth (1840-1932), great niece of the poet, was the first Principal.

Its gardens were given over to vegetable production during WWII. Part of students’ time in College in the war years was given to tending to the gardens.

It will provide a historic and beautiful setting for our meeting next week!

A New Look to ChEMBL , Anne Hersey, EMBL-EBI                                                    


The ChEMBL database now has a beta version of its new interface.  We will continue to develop it over the coming months but we are keen for people to try it and give us feedback before we retire the old version.  It can be accessed from here or from a link on the old page.   When designing the new interface we took into account comments from our users on what they would like to see.  For example, you can now do free text searching with auto-suggestions, no longer need to specify whether you are searching for a target, compound etc. and there are a lot of options for filtering your results.  More details on the new features can be found here and the several ways to give us your feedback are described here.  If you are interested in large scale data mining the details of how to access our database downloads and web services are also available via the new interface.  Please try it out and let the ChEMBL team know what you think.


Computational Chemist, OMass, Oxford

Computational Molecular Design & Data Science (Leaders & Team Members), GSK, UK

Data Scientist/Text Miner, EMBL-EBI, Cambridge, UK

Roche Post-Doctoral Fellowship in CADD, Basel, Switzerland

Senior Scientist CADD, Charles River, Chesterford Park, Essex

Upcoming Meetings

The following meetings may be of interest to our readers:

2nd SCI/RSC Symposium on Antimicrobial Drug Discovery, 12-13th November, London

Cambridge Chemoinformatics Network Meeting, 28th November, Cambridge, UK.

MGMS Young Modellers Forum, 30th November, London

UKQSAR Spring 2019 Meeting, 4th April 2019 (to be confirmed), Cambridge, UK.

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

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