“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 11^th and 12^th 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 http://www.visitcardiff.com/wheretostay/ 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 23^rd

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

*Wednesday, April 11th 2018*
10:00	REGISTRATION OPENS
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
12:00-12:30	FLASH POSTER PRESENTATIONS
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
15:30-16:00	BREAK AND POSTERS
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)

19:00	DINNER AT ABERDARE HALL (OPTIONAL – COST £40)

*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
15:00-15:15	POSTER PRIZE / UKQSAR BUSINESS / FINAL WORDS