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Computational Approaches for Target Prediction in Drug Discovery
Andrew Anighoro, Senior Scientist Research Informatics, Evotec (UK
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Using Chemical and Biological Information in Drug Design - From Identifying Multi-Target Ligands to Understanding Compound Mode of Action
Andreas Bender, Reader in Molecular Informatics, Dept of Chemistry, University of Cambridge
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Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
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Computational Approaches for Optimizing the Developability of Biotherapeutics
Markus Kossner, Scientific Services Manager, Chemical Computing Group
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Molecular dynamics search of cryptic pockets for allosteric modulation
Martin Kotev, Senior Scientist Research Informatics, Evotec (France)
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Exploring water and hydration sites in structure-based design
Hans Matter, Senior Scientist, Sanofi-Aventis Deutschland GmbH
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Computational tools for prediction and ranking of manufacturability for antibodies
Olga Obrezanova, Senior Principal Scientist, Lonza Biologics plc
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NMR-Assisted Conformational Analysis for Drug-Like Molecules
Martin Packer, Computational Chemist, AstraZeneca
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Hydration sites analysis with 3D RISM: tips and tricks
Ekaterina Ratkova, Computational Chemist, AstraZeneca (Sweden)
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Developability Assessment of Biotherapeutics
Sid Sridharan, Lead Scientist, Lonza Biologics plc
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Targeting Specific Interactions to Improve EGFRLigand Binding
Richard Bartelt, Chemical Computing Group
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Transition Metals and MOE: How to Model the Tricky Ones
Rob Deeth, Inorganic Computational Chemistry Group
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Predicting Protein-Protein Binding Sites and Epitope Mapping
Freya Klepsch, Chemical Computing Group
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Protein Alignments and Homology Modeling
Sequence and structure alignments / Template selection / Building and refining homology models
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Antibody Modeling and Protein Engineering
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
16MB
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
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Ligand-Based Drug Design and SAR Analysis
MOEsaic / R-Group Profiles and Analysis / MMP Analysis / Similarity and Substructure Searching / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching
23MB
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
36MB
Advanced Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
167MB