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 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.
Registration closes on Friday March 23rd
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”|
|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|
|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||A list of Posters can be found here|
|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|
|19:00||DINNER AT ABERDARE HALL (OPTIONAL – COST £40)|
|Thursday, April 12th 2018|
|Session 2 – “SAR in the Solid State”|
|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||Ernest Chow, 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|
|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|
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 firstname.lastname@example.org