{"id":3,"date":"2011-07-13T12:25:48","date_gmt":"2011-07-13T11:25:48","guid":{"rendered":"http:\/\/www.ukqsar.org\/?p=1"},"modified":"2011-07-13T12:25:48","modified_gmt":"2011-07-13T11:25:48","slug":"spring-meeting-2011","status":"publish","type":"post","link":"https:\/\/ukqsar.org\/index.php\/2011\/07\/13\/spring-meeting-2011\/","title":{"rendered":"Spring Meeting 2011"},"content":{"rendered":"<h3><span class=\"Apple-style-span\" style=\"font-size: 15px; letter-spacing: normal; line-height: 24px; text-transform: none;\">Overview<\/span><\/h3>\n<p>The UK_QSAR and ChemoInformatics Group Spring 2011 Meeting was held on Thursday May 26th at the Manchester Interdisciplinary Biocentre (MIB) very near the centre of Manchester\u00a0<a href=\"http:\/\/www.mib.ac.uk\/\">www.mib.ac.uk\/<\/a>.<\/p>\n<p>Talks ranged from physics-based scoring functions for protein-ligand interactions, through defining work on Matched Molecular Pairs (MMPs) from AZ and GSK, a contribution on pKa prediction from ab initio bond lengths and finally two talks on ways to evolve chemical structures.<\/p>\n<p>Interestingly for the first time, and by way of an experiment, this event included sponsorship by software companies:<\/p>\n<ul>\n<li><img decoding=\"async\" src=\"http:\/\/www.ukqsar.org\/ukqsar\/img\/logo\/accelrys.gif\" alt=\"\" \/><br \/>\nAccelrys (<a href=\"http:\/\/www.accelrys.com\/\">www.accelrys.com<\/a>)<\/li>\n<li><img decoding=\"async\" src=\"http:\/\/www.ukqsar.org\/ukqsar\/img\/logo\/ccg-140.gif\" alt=\"\" \/><br \/>\nChemical Computing Group (<a href=\"http:\/\/www.chemcomp.com\/\">www.chemcomp.com<\/a>)<\/li>\n<li><img decoding=\"async\" src=\"http:\/\/www.ukqsar.org\/ukqsar\/img\/logo\/schrodinger-150-100.gif\" alt=\"\" \/><br \/>\nSchr\u00f6dinger (<a href=\"http:\/\/www.schrodinger.com\/\">www.schrodinger.com<\/a>)<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<h3>Programme<\/h3>\n<table width=\"100%\" border=\"0\" cellspacing=\"0\" cellpadding=\"0\">\n<tbody>\n<tr>\n<td colspan=\"3\">Spring meeting (May 26th)<\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Registration and coffee (9:30-10:00)<\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Morning session (10:00-12:40)<\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">10:00-10:15<\/td>\n<td valign=\"top\">Brad Sherborne (MSD)<br \/>\n<strong>Welcome &amp; Group business<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">10:15-10:30<\/td>\n<td valign=\"top\">Nigel Scrutton<br \/>\n<strong>Introduction to the MIB and overview of its activities<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">10:30-11:00<\/td>\n<td valign=\"top\">Richard Bryce (University of Manchester)<br \/>\n<strong>Physics-based scoring functions for protein-ligand interactions<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">11:00-11:30<\/td>\n<td valign=\"top\">Steve St Gallay (AstraZeneca)<br \/>\n<strong>WizePairZ A Novel Algorithm to Identify, Encode and Exploit Matched Molecular Pairs with Unspecified Cores and Application to Medicinal Chemistry<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">11:30-12:00<\/td>\n<td valign=\"top\">Jameed Hussain (GSK)<br \/>\n<strong>BioDig ADME: Using matched molecular pairs to find structural changes to improve your compounds ADME properties<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">12:00-12:40<\/td>\n<td valign=\"top\">Flash presentations<br \/>\n<strong>Sponsors and Posters<\/strong><\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Lunch (12:40-14:10)<\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Afternoon session (14:10-16:50)<\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">14:10-14:40<\/td>\n<td valign=\"top\">Basil Hartzoulakis (Xention)<br \/>\n<strong>Anatomy of a Ligand Evolution Software &#8211; How to Optimally Explore Drug Related Chemical Space<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">14:40-15:10<\/td>\n<td valign=\"top\">Richard Wilson (University of York)<br \/>\n<strong>Generative Models of Chemical Structure<\/strong><\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Coffee (15:10-15:50)<\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">15:50-16:20<\/td>\n<td valign=\"top\">Alex Harding (University of Manchester)<br \/>\n<strong>pKa prediction from ab initio bond lengths<\/strong><\/td>\n<\/tr>\n<tr>\n<td width=\"10\"><\/td>\n<td align=\"center\" valign=\"top\" width=\"100\">16:20-16:50<\/td>\n<td valign=\"top\">Rob Young (GSK)<br \/>\n<strong>Hydrophobicity, Solubility and Aromaticity: New Standards for Drug Discovery<\/strong><\/td>\n<\/tr>\n<tr>\n<td><\/td>\n<\/tr>\n<tr>\n<td colspan=\"3\">Tea and depart (16:50)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>Below are the Presentation Slides from the 2011 Meeting<\/p>\n<ul>\n<li><strong>Richard Bryce<\/strong>\u00a0(School of Pharmacy and Pharmaceutical Sciences, University of Manchester)<br \/>\nPhysics-based scoring functions for protein-ligand interactions [<a href=\"http:\/\/www.ukqsar.org\/slides\/RichardBryce_2011.pdf\">Slides<\/a>]<\/li>\n<li><strong>Alex Harding<\/strong>\u00a0(University of Manchester)<br \/>\npKa prediction from ab initio bond lengths [<a href=\"http:\/\/www.ukqsar.org\/slides\/AlexHarding_2011.pdf\">Slides<\/a>]<\/li>\n<li><strong>Basil Hartzoulakis<\/strong>\u00a0(Xention)<br \/>\nAnatomy of a Ligand Evolution Software &#8211; How to Optimally Explore Drug Related Chemical Space<\/li>\n<li><strong>Jameed Hussain<\/strong>\u00a0(GSK)<br \/>\nBioDig ADME: Using matched molecular pairs to find structural changes to improve your compounds ADME properties [<a href=\"http:\/\/www.ukqsar.org\/slides\/JameedHussain_2011.pdf\">Slides<\/a>]<\/li>\n<li><strong>Steve St-Gallay<\/strong>\u00a0(AstraZeneca)<br \/>\nWizePairZ A Novel Algorithm to Identify, Encode and Exploit Matched Molecular Pairs with Unspecified Cores and Application to Medicinal Chemistry [<a href=\"http:\/\/www.ukqsar.org\/slides\/SteveStGallay_2011.pdf\">Slides<\/a>]<\/li>\n<li><strong>Richard Wilson<\/strong>\u00a0(University of York)<br \/>\nGenerative Models of Chemical Structure [<a href=\"http:\/\/www.ukqsar.org\/slides\/RichardWilson_2011.pdf\">Slides<\/a>]<\/li>\n<li><strong>Rob Young<\/strong>\u00a0(GSK)<br \/>\nHydrophobicity, Solubility and Aromaticity: New Standards for Drug Discovery [<a href=\"http:\/\/www.ukqsar.org\/slides\/RobYoung_2011.pdf\">Slides<\/a>]<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>Overview The UK_QSAR and ChemoInformatics Group Spring 2011 Meeting was held on Thursday May 26th at the Manchester Interdisciplinary Biocentre<\/p>\n","protected":false},"author":15,"featured_media":0,"comment_status":"open","ping_status":"open","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-3","post","type-post","status-publish","format-standard","hentry","category-meetings"],"aioseo_notices":[],"aioseo_head":"\n\t\t<!-- All in One SEO 5.0.1.1 - aioseo.com -->\n\t<meta name=\"robots\" content=\"max-image-preview:large\" \/>\n\t<meta name=\"author\" content=\"David Marcus\"\/>\n\t<link rel=\"canonical\" href=\"https:\/\/ukqsar.org\/index.php\/2011\/07\/13\/spring-meeting-2011\/\" 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