{"id":1678,"date":"2018-04-04T11:00:58","date_gmt":"2018-04-04T11:00:58","guid":{"rendered":"http:\/\/ukqsar.org\/?p=1678"},"modified":"2018-05-09T15:51:09","modified_gmt":"2018-05-09T15:51:09","slug":"structure-activity-relationships-11-12-april-2018-university-of-cardiff","status":"publish","type":"post","link":"https:\/\/ukqsar.org\/index.php\/2018\/04\/04\/structure-activity-relationships-11-12-april-2018-university-of-cardiff\/","title":{"rendered":"\u201cStructure-Activity Relationships\u201d, 11-12 April 2018, University of Cardiff"},"content":{"rendered":"

\"\" \"\"\"\"<\/span><\/span><\/p>\n

\u00a0The UK-QSAR group and the Molecular Graphics and Modelling Society (MGMS) are together holding a joint conference at the University of Cardiff, on 11th<\/span><\/sup><\/span> and 12<\/span>th<\/span><\/sup> April 2018. The theme is \u201cStructure-Activity Relationships\u201d, 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. <\/span><\/span><\/span><\/p>\n

There will also be a poster session<\/a>; 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 \u201cflash poster presentation\u201d session immediately before lunch on the first day, to advertise their contributions to the audience and whet their appetites! <\/span><\/span><\/span><\/p>\n

Meeting Venue: Main Building, University of Cardiff, Park Place, Cardiff CF10 3AT<\/span><\/span><\/span><\/p>\n

Dinner Venue: Aberdare Hall, University of Cardiff, Corbett Road, Cardiff CF10 3UP<\/span><\/span><\/span><\/p>\n

Cardiff is a thriving city with a broad range of accommodation options which can be found either on the city\u2019s official tourism website at http:\/\/www.visitcardiff.com\/wheretostay\/<\/a> 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\u2019s Paddington Station.<\/span><\/span><\/span><\/p>\n

Select this link to Register for this conference<\/span><\/a><\/h3>\n

Registration closes on Friday March 23rd<\/sup><\/em><\/h3>\n
\"\"
Cardiff University Main Building<\/figcaption><\/figure>\n

The\u00a0final programme for the conference is shown below. Talk Abstracts can be opened\/downloaded here<\/a><\/span><\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
Wednesday, April 11th 2018<\/u><\/em><\/strong><\/td>\n<\/td>\n<\/td>\n<\/tr>\n
10:00<\/td>\nREGISTRATION OPENS<\/td>\n<\/td>\n<\/tr>\n
Session 1 – \u201cSAR Exploration and Prediction\u201d\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 <\/strong>Chair : Michelle Southey, Evotec<\/strong><\/td>\n<\/tr>\n
11:00-11:30<\/td>\nUlf Norinder, Swetox<\/td>\nPredicting with Confidence: In silico model building and prediction using Conformal Prediction<\/a><\/td>\n<\/tr>\n
11:30-12:00<\/td>\nNora Aptula, Unilever<\/td>\nRead-across as Structure Activity Relationship in Predictive Toxicology<\/a><\/td>\n<\/tr>\n
12:00-12:30<\/td>\nFLASH POSTER PRESENTATIONS<\/td>\n<\/td>\n<\/tr>\n
12:30-14:00<\/td>\nBUFFET LUNCH AND POSTERS<\/td>\n\u00a0A list of Posters can be found here<\/a><\/td>\n<\/tr>\n
Chair : Tara Ghafourian, University of Sussex<\/strong><\/td>\n<\/td>\n<\/td>\n<\/tr>\n
14:00-14:30<\/td>\nSebastien Guesn\u00e9, LHASA<\/td>\nApplication of conformal prediction in a more formal definition of applicability domain<\/a><\/td>\n<\/tr>\n
14:30-15:00<\/td>\nBob Clark, Simulations Plus<\/td>\nExploring pharmacokinetic SARs early in drug discovery<\/a><\/td>\n<\/tr>\n
15:00-15:30<\/td>\nStephen Pickett, GSK<\/td>\nExploring and Exploiting SAR in Lead Optimisation<\/td>\n<\/tr>\n
15:30-16:00<\/td>\nBREAK AND POSTERS<\/td>\n<\/td>\n<\/tr>\n
16:00-16:30<\/td>\nPeter Hunt, Optibrium<\/td>\nGaussian Processes: Rigorously defined areas of doubt and uncertainty<\/a><\/td>\n<\/tr>\n
16:30-17:00<\/td>\nChris de Graaf, VU Amsterdam<\/td>\n3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery\u00a0<\/a><\/p>\n

(may require rotation in pdf reader)<\/td>\n<\/tr>\n

<\/td>\n<\/td>\n<\/td>\n<\/tr>\n
19:00<\/td>\nDINNER AT ABERDARE HALL (OPTIONAL \u2013 COST \u00a340)<\/td>\n<\/td>\n<\/tr>\n
<\/td>\n<\/td>\n<\/td>\n<\/tr>\n
Thursday, April 12th 2018\u00a0<\/u><\/em><\/strong><\/td>\n<\/td>\n<\/td>\n<\/tr>\n
Session 2 – \u201cSAR in the Solid State\u201d\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Chair : \u00a0Irina Tikhonova, QU Belfast<\/strong><\/td>\n<\/tr>\n
09:00-09:30<\/td>\nAndrew Maloney, CCDC<\/td>\nApplying structural informatics approaches to pharmaceutical supply chain processes<\/a><\/td>\n<\/tr>\n
09:30-10:00<\/td>\nGraeme Day, University of Southampton<\/td>\nEnergy-Structure-Function maps for functional molecular crystals<\/a><\/td>\n<\/tr>\n
10:00-10:30<\/td>\nRobert Docherty , Pfizer<\/td>\nTowards a Digital Definition of Drug Product Design<\/td>\n<\/tr>\n
10:30-11:00<\/td>\nBREAK AND POSTERS<\/td>\n\u00a0A list of Posters can be found here<\/a><\/td>\n<\/tr>\n
Session 3: New Modelling Techniques<\/strong><\/td>\n<\/tr>\n
11:00-11:30<\/td>\nPedro Ballester, INSERM<\/td>\nMachine\u2010learning scoring functions to improve structure\u2010based binding affinity prediction and virtual screening<\/a><\/td>\n<\/tr>\n
11:30-12:00<\/td>\nAndreas Bender, University of Cambridge<\/td>\n\u00a0Chemical and Biological Data – from Compound Selection to Mode of Action Analysis (and Back Again)<\/a><\/td>\n<\/tr>\n
12:00-12:30<\/td>\nAlex Gaunt, Microsoft Research, Cambridge<\/td>\nGraph structured neural networks for machine learning with molecules<\/td>\n<\/tr>\n
12:30-13:30<\/td>\nBUFFET LUNCH AND POSTERS<\/td>\n\u00a0A list of Posters can be found here<\/a><\/td>\n<\/tr>\n
Chair : Giovanna Tedesco, Cresset<\/strong><\/td>\n<\/tr>\n
13:30-14:00<\/td>\nIrfan Alibay, Universities of Manchester and Oxford<\/td>\nProbing conformational landscapes using swarm-enhanced sampling molecular dynamics<\/td>\n<\/tr>\n
Session 4 – \u201cThe Role of Water in Frustrating and Enhancing SAR\u201d <\/strong><\/td>\n<\/tr>\n
14:00-14:30<\/td>\nHannah Bruce Macdonald, University of Southampton<\/td>\nWater networks in protein-ligand complexes using Grand Canonical ensemble methods<\/td>\n<\/tr>\n
14:30-15:00<\/td>\nBen Tehan, Heptares Therapeutics<\/td>\nBeyond the Happy Water \u2013 recent advances in the quantification of contributions<\/a><\/td>\n<\/tr>\n
15:00-15:15<\/td>\nPOSTER PRIZE \/ UKQSAR BUSINESS \/ FINAL WORDS<\/td>\n<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

We are grateful for the support of the following companies, who will be taking part in a small commercial exhibition at the conference.<\/span><\/p>\n

\u00a0\"\"\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \"\" <\/span><\/span>\"\"\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 \"\"<\/span>\"\"<\/span><\/p>\n

Poster prize and general sponsorship from the MDPI journal Biomolecules<\/p>\n

\"\"<\/span><\/p>\n

We\u2019re looking forward very much to seeing you in Cardiff in April!<\/span><\/span><\/span><\/span>In case of any questions, please contact <\/span>smaginn@chemcomp.com<\/a><\/span><\/span><\/span><\/span><\/p>\n","protected":false},"excerpt":{"rendered":"

\u00a0The UK-QSAR group and the Molecular Graphics and Modelling Society (MGMS) are together holding a joint conference at the University<\/p>\n","protected":false},"author":15,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_feature_clip_id":0,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_post_was_ever_published":false},"categories":[4],"tags":[],"class_list":["post-1678","post","type-post","status-publish","format-standard","hentry","category-meetings"],"aioseo_notices":[],"aioseo_head":"\n\t\t\n\t\n\t\n\t\n\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t\n\t\t