Archived Newsletters


UK-QSAR Spring 2017

The UK-QSAR and ChemoInformatics Group

Welcome to the Spring 2017 UK-QSAR Newsletter!

*Please note that registration for our next meeting on 26th April will close on 22nd April!!*

The spring UKQSAR meeting on 26th April will be held at Syngenta, Jealott’s Hill.  Registration closes on 22 April so do book your place if you haven’t already for what looks like a fascinating and wide-ranging array of talks and posters.

Our autumn 2017 meeting will be held at at the MIB in Manchester, hosted by C4X, and will focus around the there “Where simulation meets experiment”.  The date has not yet been fixed but is likely to be towards the end of September.  And if you can think as far as a year ahead you can start looking forward to our planned joint MGMS/UKQSAR Group meeting in Cardiff, on 11th-12th April 2018 (provisional dates).

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.  Some suggested pre-meeting reading material is available should you wish to explore some of the upcoming topics in more detail ahead of the meeting.

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

Spring 2017 Meeting

Information to follow…….


Cardiff Joint MGMS/UKQSAR Meeting, Spring 2018

Steve Maginn, Chemical Computing group Inc

The UK-QSAR group is working with the Molecular Graphics and Modelling Society (MGMS) to organise a joint meeting in Spring 2018 at the University of Cardiff. The theme of the meeting will be “Structure-Activity Relationships”, a broad area that appeals to members of both organisations. The meeting will be a two-day event, similar in format to the joint UK-QSAR PhysChem Forum meeting held in 2016; talks will commence after lunch on the first day and finish at the end of the afternoon on the second day. Registration will be free of charge, as is normal at UK-QSAR meetings, but there will be a conference dinner on the evening of the first day which will be charged for and therefore is optional to attend.

A programme committee made up of members from both the UK-QSAR and MGMS committees is currently organising the schedule of speakers. Keep a close eye on the UK-QSAR and MGMS websites ( and for further information on the programme, later this year.

So, please put Wednesday and Thursday, 11th and 12th April 2018 into your diaries – and mark the venue as the University of Cardiff, in the capital of Wales, a city which has enjoyed a great renaissance in recent years.

We’re looking forward to seeing you in Cardiff! / Rydym yn edrych ymlaen at eich cyfarfod yng Caerdydd!



Suggested Pre-Reading List for the Spring 2017 Meeting

Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives

Krishna Bulusu (University of Cambridge)

Krishna C. Bulusu, Rajarshi Guha, Daniel J. Mason, Richard P. I. Lewis, Eugene Muratov, Yasaman Kalantar Motamedi, Murat Cokol, Andreas Bender

Drug Discovery Today, February 2016, Vol.21(2):225–238, doi:10.1016/j.drudis.2015.09.003


Estimating the Predictivity of Free-Wilson Models

Steve St Gallay (Sygnature Discovery)

“Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models”, Roberto Todeschini, Davide Ballabio, and Francesca Grisoni. J. Chem. Inf. Model., Article ASAP





Upcoming Meetings

The following meetings may be of interest to our readers:

UK QSAR & Chemoinformatics Group Spring 2017 Meeting, 26th April 2017,  Syngenta, Jeallott’s Hill










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