INVITATION "Schrödinger seminar" The Application of Recent Advances in Biomolecular Modeling to Drug Discovery Problems *** Dear Colleague, We are pleased to invite you to attend a Schrödinger seminar to take place on Wednesday October 21st, 2009 at the Université Libre de Bruxelles, http://www.ulb.ac.be/ Language: English Organizers: The seminar is jointly organized by Dr. Martine Prevost, Structure and Function of Membrane Biology Laboratory at the Université Libre de Bruxelles (http://sfmb.ulb.ac.be/index_uk.html) , and Schrödinger Inc. (http://www.schrodinger.com/) Schedule The seminar is divided up into two sessions: - A morning session with presentation of case studies highlighting the use of key techniques such as loop refinement, protein flexibility in ligand docking via «Induced Fit Docking », detection of multiple binding modes in ligand-based design, QM/MM methods and the exposure of the XP scoring function to identify key protein/ligand interactions for lead optimization. - The afternoon session will provide an opportunity for introductory demo on the use of Schrödinger software and for direct interaction with Schrödinger Application Scientist. Registration Participation is free of charge, but we kindly ask you to register by contacting me (katia.dekimeche@schrodinger.de) at your earliest convenience as seats are limited. Who Should Attend? The Seminar is suitable for attendees with varying backgrounds, from those with little experience of the use of computational techniques wanting to learn more about their potential impact on drug discovery, through to practicing computational chemists wanting to learn more about the use of recent advances in the Schrödinger suite and take advantage of the introductory training and direct contact with Schrödinger scientists. Agenda 9:00 Welcome & Coffee 9:30 General presentation of the Schrödinger suite with a focus on the application of key computational techniques to real world problems · Modeling and Simulation o The use of active site characterization tools to exploit regions of the binding site and optimize ligand interactions o The use of improved loop refinement to build missing information · Structure Based Design o Use of Docking methods with a focus on the Induced Fit Docking procedure to explore protein flexibility involved in the P38 DFG in/out loop movements o The use of fragment docking and exposure of the Glide XP scoring function to elucidate key interactions in 1kv2 structure · Ligand Based Design o Use of ligand based pharmacophores methods with a focus on multiple binding mode detection techniques to identify the two binding modes in P38 DFG in/out in the absence of protein data 12:30 Lunch 13:30 Demo · Short introduction on QM and QM/MM methods · How to get started with Maestro o Importing, exporting o Concept of the Project (Project Table) o Tools bar and Short-cut o Protein and Ligand Preparation o Recap of Interface for Morning Applications o Job submission, job monitoring o Analysis tools o Help and Documentation Videos Webinars · How to automate Schrödinger workflows using KNIME or Python 15:30 Questions/Answers 16:30 END Thank you and we look forward to welcome you there! Kind Regards, Katia Dekimeche Senior Account Manager, Academia and Government Schrödinger T: +33 1 46 55 85 17 M: +33 6 74 50 63 55 F: +33 1 70 24 86 78 katia.dekimeche@schrodinger.de http://www.schrodinger.com <http://www.schrodinger.com/> __________________________________________________________ Siège de la société /Registered Office: Schrödinger GmbH, Dynamostr 13, D-68165 Mannheim Directeur Général/Managing Director: Dr. Jörg Weiser Numéro d’immatriculation/Commercial Register: HRB 9583 , Tribunal d'instance: Mannheim -------------------------------------------- Martine Prévost Structure et Fonction des Membranes Biologiques CP 206/2 Université Libre de Bruxelles Bld du Triomphe B-1050 Bruxelles Belgium Phone : 32-2-650 2049 Fax : 32-2-650 5382 E-mail: mprevost@ulb.ac.be --------------------------------------------