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TUESDAY, May 21 - Workshops
Day 1
11h00
Registration Open
13h00-16h00
Protein Alignments, Superpositions, Homology Modeling and Loop Modeling 
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and superpositions
13h00-16h00
Introduction to SVL 
SVL / programming language / create scripts / customize MOE
WEDNESDAY, May 22 - Workshops & Poster Session
Day 2
09h00-12h00
Antibody Modeling and Protein Engineering 
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
09h00-12h00
Advanced Structure-Based Drug Design 
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
12h00-13h00
Lunch
13h00-16h00
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
13h00-16h00
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
18h30-20h30
Opening Reception & Poster Session
21h00-22h30
Oxford Ghost Walk, departing from the Macdonald Randolph Hotel (optional)
THURSDAY, May 23 - Scientific Presentations
Day 3
08h00-08h20
Morning Coffee
08h20-08h30
Opening Remarks
08h30-09h00
Computational Approaches for Target Prediction in Drug Discovery
Andrew Anighoro, Senior Scientist Research Informatics, Evotec (UK
09h00-09h30
In-silico Fragment Screening and Hit-ID for PPI Targets
Ben Cossins, Principal Scientist, UCB
09h30-10h00
Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
Paul Labute, President and CEO, Chemical Computing Group
10h00-10h30
Morning Break
10h30-11h00
Tryptophan Oxidation of Monoclonal Antibodies: Oxidative Stress and Modeling Prediction
Li Xiao, Associate Principal Scientist, Merck Research Laboratories
11h00-11h30
Biomimetic Glucose Binding Molecules
Andrew Chapman, Chief Scientific Officer, Carbometrics
11h30-12h00
Computational Approaches for Optimizing the Developability of Biotherapeutics
Markus Kossner, Scientific Services Manager, Chemical Computing Group
12h00-13h30
Lunch Break
13h30-14h00
Computational tools for prediction and ranking of manufacturability for antibodies
Olga Obrezanova, Senior Principal Scientist, Lonza Biologics plc
14h00-14h30
Developability Assessment of Biotherapeutics
Sid Sridharan, Lead Scientist, Lonza Biologics plc
14h30-15h00
Platformization of Multi-Specific Protein Engineering: In silico Support for High-Throughput Screening
Norbert Furtmann, Head of Data Lab, Sanofi Deutschland GmbH
15h00-15h30
Afternoon Break
15h30-16h00
Protein Design for mRNA Therapeutics: Stabilisation of Desired States
Wolfgang Große, Scientist, CureVac AG
16h00-16h30
Structure-led optimisation of T cell receptors
Catriona McMurran, Research Scientist, Immunocore
16h30-17h15
Understanding Aggregation in Biotherapeutics and Human Proteins: Insights from Molecular Simulations, Data Analyses and Machine Learning
Sandeep Kumar, Senior Research Fellow – Biotherapeutics, Boehringer Ingelheim
19h00-22h00
FRIDAY, May 24 - Scientific Presentations
Day 4
08h30-09h00
Morning Coffee
09h00-09h30
Exploring water and hydration sites in structure-based design
Hans Matter, Senior Scientist, Sanofi-Aventis Deutschland GmbH
09h30-10h00
Hydration sites analysis with 3D RISM: tips and tricks
Ekaterina Ratkova, Computational Chemist, AstraZeneca (Sweden)
10h00-10h30
Molecular dynamics search of cryptic pockets for allosteric modulation
Martin Kotev, Senior Scientist Research Informatics, Evotec (France)
10h30-11h00
Morning Break
11h00-11h30
Creating a virtual assistant for medicinal chemistry
Lewis Vidler, Senior Research Scientist, Eli Lilly and Company
11h30-12h00
NMR-Assisted Conformational Analysis for Drug-Like Molecules
Martin Packer, Computational Chemist, AstraZeneca
12h00-12h30
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
12h30-14h00
Lunch Break
14h00-14h30
Design of Highly Potent Maytansinoid Analogues for the Treatment of Hepatocellular Carcinoma
Mike Mazanetz, Director, NovaData Solutions
14h30-15h00
Rational design of a new ATR kinase inhibitor: M6620/VX-970
Ronald Knegtel, Research Fellow / Molecular Modelling, Vertex Pharmaceuticals (Europe) Ltd.
15h00-15h30
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
15h30-16h00
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
16h00-16h15
Closing Remarks
16h15-17h30
Closing Reception