“Structure-Activity Relationships”, 11-12 April 2018, University of Cardiff

 The UK-QSAR group and the Molecular Graphics and Modelling Society (MGMS) are together holding a joint conference at the University of Cardiff, on 11th and 12th April 2018. The theme is “Structure-Activity Relationships”, a broad area that appeals to members of both organisations. The conference will be a two-day event; talks will commence mid-morning on the first day and finish mid-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 is therefore optional to attend.

There will also be a poster session; instructions for abstract submission are in the registration form below, and there will be a prize awarded for the best poster presented by a young researcher at the conference. Poster presenters will be asked, although not required, to take part in a “flash poster presentation” session immediately before lunch on the first day, to advertise their contributions to the audience and whet their appetites!

Meeting Venue: Main Building, University of Cardiff, Park Place, Cardiff CF10 3AT

Dinner Venue: Aberdare Hall, University of Cardiff, Corbett Road, Cardiff CF10 3UP

Cardiff is a thriving city with a broad range of accommodation options which can be found either on the city’s official tourism website at or at any of the online hotel booking sites. The city is well connected by road and particularly by rail, being just a 2 hour journey from London’s Paddington Station.

Select this link to Register for this conference

Registration closes on Friday March 23rd

Cardiff University Main Building

The final programme for the conference is shown below. Talk Abstracts can be opened/downloaded here

Wednesday, April 11th 2018
Session 1 – “SAR Exploration and Prediction”             Chair : Michelle Southey, Evotec
11:00-11:30 Ulf Norinder, Swetox Predicting with Confidence: In silico model building and prediction using Conformal Prediction
11:30-12:00 Nora Aptula, Unilever Read-across as Structure Activity Relationship in Predictive Toxicology
12:30-14:00 BUFFET LUNCH AND POSTERS  A list of Posters can be found here
Chair : Tara Ghafourian, University of Sussex
14:00-14:30 Sebastien Guesné, LHASA Application of conformal prediction in a more formal definition of applicability domain
14:30-15:00 Bob Clark, Simulations Plus Exploring pharmacokinetic SARs early in drug discovery
15:00-15:30 Stephen Pickett, GSK Exploring and Exploiting SAR in Lead Optimisation
16:00-16:30 Peter Hunt, Optibrium Gaussian Processes: Rigorously defined areas of doubt and uncertainty
16:30-17:00 Chris de Graaf, VU Amsterdam 3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery 

(may require rotation in pdf reader)

Thursday, April 12th 2018 
Session 2 – “SAR in the Solid State”                     Chair :  Irina Tikhonova, QU Belfast
09:00-09:30 Andrew Maloney, CCDC Applying structural informatics approaches to pharmaceutical supply chain processes
09:30-10:00 Graeme Day, University of Southampton Energy-Structure-Function maps for functional molecular crystals
10:00-10:30 Robert Docherty , Pfizer Towards a Digital Definition of Drug Product Design
10:30-11:00 BREAK AND POSTERS  A list of Posters can be found here
Session 3: New Modelling Techniques
11:00-11:30 Pedro Ballester, INSERM Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
11:30-12:00 Andreas Bender, University of Cambridge  Chemical and Biological Data – from Compound Selection to Mode of Action Analysis (and Back Again)
12:00-12:30 Alex Gaunt, Microsoft Research, Cambridge Graph structured neural networks for machine learning with molecules
12:30-13:30 BUFFET LUNCH AND POSTERS  A list of Posters can be found here
Chair : Giovanna Tedesco, Cresset
13:30-14:00 Irfan Alibay, Universities of Manchester and Oxford Probing conformational landscapes using swarm-enhanced sampling molecular dynamics
Session 4 – “The Role of Water in Frustrating and Enhancing SAR”
14:00-14:30 Hannah Bruce Macdonald, University of Southampton Water networks in protein-ligand complexes using Grand Canonical ensemble methods
14:30-15:00 Ben Tehan, Heptares Therapeutics Beyond the Happy Water – recent advances in the quantification of contributions

We are grateful for the support of the following companies, who will be taking part in a small commercial exhibition at the conference.


Poster prize and general sponsorship from the MDPI journal Biomolecules

We’re looking forward very much to seeing you in Cardiff in April!In case of any questions, please contact