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TUESDAY, May 16 - Workshops
DAY 1
12:00
Registration Opens
13:30-17:00
Introduction to SVL
SVL Concepts / Scripts for Moe/Batch / Test New Ideas/Hypotheses / Customize MOE / Programming Techniques / Window Toolkit / Descriptors and Fingerprints / Interactive Problem Solving
13:30-17:00
X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis
Structure Preparation / Side-Chain Rotamer Exploration / Electron Density Maps / Solvent Analysis with 3D-RISM
WEDNESDAY, May 17 - Workshops & Poster Session
DAY 2
09:00-12:00
Ligand-Based Drug Design and SAR Analysis
R-Group Profiles and Analysis / MOEsaic / MMP Analysis / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching / Diversity Analysis
09:00-12:00
Antibody Modeling and Protein Engineering in MOE
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
12:30-13:30
Lunch
13:30-17:00
Advanced Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
13:30-17:00
Biologics: Protein Alignments, Modeling and Docking
Protein Alignments and Superposition / Loop and Linker Modeling / Homology Modeling / Protein- Protein Docking / Protein Solubility Analysis / 2D Hot Spot Mapping / PLIF / Biologics QSAR Modeling
18:30-20:30
Opening Reception & Poster Session
THURSDAY, May 18 - Scientific Presentations
DAY 3
08:00-08:20
Morning Coffee
08:20-08:30
Opening Remarks
08:30-09:00
Molecular Design in Drug Discovery: Applications and Challenges 
Karl-Heinz Baringhaus, Site Director R&D Frankfurt, Sanofi Deutschland GmbH
09:00-09:30
Fragment Based Discovery – Opportunities for computational chemistry and cheminformatics 
Rod Hubbard, Professor, Department of Chemistry, University of York and Vernalis plc
09:30-10:00
CADD Impact on Drug Discovery Projects: Examples from Roche 
Jérôme Hert, Section Head, Computer-Aided Drug Design, F. Hoffmann-La Roche
10:00-10:30
Morning Break
10:30-11:00
Network Pharmacology Based Modelling: Application to the Discovery of Novel Drug Leads 
Ben Allen, Senior Computational Research Scientist, e-Therapeutics plc
11:00-11:30
Systems Pharmacology based CNS Drug Discovery – Computational Aspects 
Peder Svensson, Director, Computational Chemistry and Biology, CIO, Integrative Research Laboratories Sweden AB
11:30-12:00
The Medicinal Chemistry Toolkit IPAD app - A computational tool to support good translational science in projects 
Andy Davis, Project Director, AstraZeneca R&D, Sweden
12:00-12:30
Protein engineering of Neuregulin 1 to achieve receptor selectivity 
Yafeng Xue, Senior Scientist, AstraZeneca R&D, Sweden
12:30-14:00
Lunch Break
14:00-14:30
Integrating novel tools into development workflow of biologics: nanoDSF and MST for Discovery, Development and QC 
Alexey Rak, Head of Bio Structure and Biophysics, Integrated Drug Discovery, Sanofi R&D
14:30-15:00
Applying MD in PPI Drug Discovery
Mike King, Senior Group Leader, CADD, UCB Pharma
15:00-15:30
Protein Surface Charge and Hydrophobic Patch Analysis 
Elizabeth Sourial, Executive Vice President, Chemical Computing Group
15:30-16:00
Afternoon Break
16:00-16:30
Engineering ImmTAC molecules- crossreactivity in a MAGE A3 specific TCR 
Stephen Harper, Senior Scientist, Immunocore Ltd.
16:30-17:00
Structural approaches to critical quality attributes assessment 
Cristina Sensi, Scientific Assessment Specialist, Merck Serono S.p.A.
17:00-17:30
In silico molecular risk profiling of biopharmaceuticals during early stage drug discovery 
Alan Lewis, Scientific Leader and GSK Fellow, GlaxoSmithKline
18:30-22:00
Drinks Reception and Conference Dinner, at the National Museum of Denmark
FRIDAY, May 19 - Scientific Presentations
DAY 4
08:30-09:00
Morning Coffee
09:00-09:30
Inhibitors of the Herbicidal Target IspD: Halogen Bonding in an Allosteric Pocket 
Matthias Witschel, Principal Scientist, BASF SE
09:30-10:00
Exploring Molecular Dynamics Simulations of Membranes in Drug Discovery 
Jose Duca, Global Head of Computer-Aided Drug Discovery, Novartis
10:00-10:30
From building block identification to reaction space exploration: novel tools to make the most out of chemical reactions 
Nikolaus Stiefl, Senior Investigator, Novartis
10:30-11:00
Morning Break
11:00-11:30
Predicting Ligand-Protein Binding Affinities with the MOE MM/GBVI Method 
Grace Edmund, Computational Chemist, InhibOx
11:30-12:00
Benchmark Data Sets for Assessment of Docking Performance 
Björn Windshügel, Head of Structure-Based Drug Design, Fraunhofer Institute for Molecular Biology and Applied Ecology IME
12:00-12:30
MOEsaic: Application of Matched Molecular Pairs to Interactive SAR Exploration 
Andrew Henry, Principal Scientist, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Using MOE to drive rapid development of dynamic undocking as a tool for drug discovery 
Peter Schmidtke, Scientific Project Manager, Discngine
14:30-15:00
Design and synthesis of subtype-selective agonists for metabotropic glutamate receptors 
Lennart Bunch, Associate Professor, University of Copenhagen
15:00-15:30
Comparison of methods for in silico generation of solution-phase conformational ensembles 
Matthew Habgood, Senior Computational Chemist, Evotec (UK) Ltd.
15:30-15:45
Closing Remarks
15:45-17:00
Closing Reception