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2MB
Computational Approaches for Target Prediction in Drug Discovery
Andrew Anighoro, Senior Scientist Research Informatics, Evotec (UK
Andrew Anighoro, Senior Scientist Research Informatics, Evotec (UK
2MB
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
Andreas Bender, Reader in Molecular Informatics, Dept of Chemistry, University of Cambridge
2MB
Design of leucyl tRNA synthetase inhibitors as a novel class of antibiotics for Gram-negative infections
Michael Charlton, Head of Drug Discovery, Oxford Drug Design
Michael Charlton, Head of Drug Discovery, Oxford Drug Design
3MB
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
2MB
Computational Approaches for Optimizing the Developability of Biotherapeutics
Markus Kossner, Scientific Services Manager, Chemical Computing Group
Markus Kossner, Scientific Services Manager, Chemical Computing Group
4MB
Molecular dynamics search of cryptic pockets for allosteric modulation
Martin Kotev, Senior Scientist Research Informatics, Evotec (France)
Martin Kotev, Senior Scientist Research Informatics, Evotec (France)
2MB
Understanding Aggregation in Biotherapeutics and Human Proteins: Insights from Molecular Simulations, Data Analyses and Machine Learning
Sandeep Kumar, Senior Research Fellow – Biotherapeutics, Boehringer Ingelheim
Sandeep Kumar, Senior Research Fellow – Biotherapeutics, Boehringer Ingelheim
3MB
Exploring water and hydration sites in structure-based design
Hans Matter, Senior Scientist, Sanofi-Aventis Deutschland GmbH
Hans Matter, Senior Scientist, Sanofi-Aventis Deutschland GmbH
3MB
Computational tools for prediction and ranking of manufacturability for antibodies
Olga Obrezanova, Senior Principal Scientist, Lonza Biologics plc
Olga Obrezanova, Senior Principal Scientist, Lonza Biologics plc
2MB
NMR-Assisted Conformational Analysis for Drug-Like Molecules
Martin Packer, Computational Chemist, AstraZeneca
Martin Packer, Computational Chemist, AstraZeneca
3MB
Hydration sites analysis with 3D RISM: tips and tricks
Ekaterina Ratkova, Computational Chemist, AstraZeneca (Sweden)
Ekaterina Ratkova, Computational Chemist, AstraZeneca (Sweden)
3MB
Developability Assessment of Biotherapeutics
Sid Sridharan, Lead Scientist, Lonza Biologics plc
Sid Sridharan, Lead Scientist, Lonza Biologics plc
26MB
1MB
Targeting Specific Interactions to Improve EGFRLigand Binding
Richard Bartelt, Chemical Computing Group
Richard Bartelt, Chemical Computing Group
1MB
Revealing the molecular targets of small molecules isolated from some Gentianella Species
Omer Bayazeid, Hacettepe University, Turkey
Omer Bayazeid, Hacettepe University, Turkey
1MB
Tools integration to address the importance of water molecules in protein-ligand complexes
Claudia Beato, Evotec
Claudia Beato, Evotec
1MB
Transition Metals and MOE: How to Model the Tricky Ones
Rob Deeth, Inorganic Computational Chemistry Group
Rob Deeth, Inorganic Computational Chemistry Group
20MB
Understanding Molecular Dynamics can be Fundamental for Understanding Glycobiology and Successful Drug Design
Martin Frank, Biognos AB
Martin Frank, Biognos AB
2MB
Assessing the Performance of Various Binding-free-energy-prediction Approaches on Kinase/Ligand Complexes: The
Importance of the Density-Functional Theory Tight-Binding Method and Atomic-charge Calculations
Mohammad Reza Ghaani, University college Dublin, Ireland
Mohammad Reza Ghaani, University college Dublin, Ireland
25MB
Deciphering remyelinating mechanisms induced by clinically-used azole antifungals with exploitable repurposing properties.
An in silico approach.
U. Guerrini, Università degli Studi di Milano, Italy
U. Guerrini, Università degli Studi di Milano, Italy
2MB
MOEsaic: Application of Matched Molecular Pairs to Interactive SAR Exploration
Andrew Henry, Chemical Computing Group
Andrew Henry, Chemical Computing Group
1MB
Modeling 10000 Antibodies In About An Hour: Leveraging the Power of the Amazon Cloud
Guido Kirsten, Chemical Computing Group
Guido Kirsten, Chemical Computing Group
1MB
Predicting Protein-Protein Binding Sites and Epitope Mapping
Freya Klepsch, Chemical Computing Group
Freya Klepsch, Chemical Computing Group
10MB
Predicting Oestrogen receptor binding of chemicals using a suite of in silico methods –
complementary approaches of (Q)SAR, Molecular Docking and Molecular Dynamics
L. Palazzolo, Università degli Studi di Milano, Italy
L. Palazzolo, Università degli Studi di Milano, Italy
1MB
Predicting Protein Complexation with Protein-Protein Docking using Sequential Coarse-Grained Minimization
Barbara Sander, Chemical Computing Group
Barbara Sander, Chemical Computing Group
2MB
R-TIGER2hs: Fast and Reliable Blind Structure Prediction of Metalloproteins
Lukas Schulig, Universität Greifswald, Germany
Lukas Schulig, Universität Greifswald, Germany
1MB
The integration of tools for the preparation and analysis of PDB structures
Iuni M. L. Trist, Evotec
Iuni M. L. Trist, Evotec
62MB
41MB
Protein Alignments and Homology Modeling
Sequence and structure alignments / Template selection / Building and refining homology models
Sequence and structure alignments / Template selection / Building and refining homology models
27MB
Antibody Modeling and Protein Engineering
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
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
Protein Alignments and Superposition / Loop and Linker Modeling / Homology Modeling / Protein- Protein Docking / Protein Solubility Analysis / 2D Hot Spot Mapping / PLIF / Biologics QSAR Modeling
16MB
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
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 / programming language / create scripts / customize MOE
SVL / programming language / create scripts / customize MOE
36MB
Advanced Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
167MB