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TUESDAY, May 21 - Workshops
DAY 1
11:00
Registration Open
13:00-16:00
Protein Alignments, Superpositions, Homology Modeling and Loop Modeling
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and superpositions
13:00-16:00
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
WEDNESDAY, May 22 - Workshops & Poster Session
DAY 2
09:00-12:00
Antibody Modeling and Protein Engineering
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
09:00-12:00
Advanced Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
12:00-13:00
Lunch
13:00-16:00
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
13:00-16:00
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
18:30-20:30
Opening Reception & Poster Session
21:00-22:30
Oxford Ghost Walk, departing from the Macdonald Randolph Hotel (optional)
THURSDAY, May 23 - Scientific Presentations
DAY 3
08:00-08:20
Morning Coffee
08:20-08:30
Opening Remarks
08:30-09:00
Computational Approaches for Target Prediction in Drug Discovery 
Andrew Anighoro, Senior Scientist Research Informatics, Evotec (UK
09:00-09:30
In-silico Fragment Screening and Hit-ID for PPI Targets 
Ben Cossins, Principal Scientist, UCB
09:30-10:00
Free Energy Calculations with Thermodynamic Integration in MOE using AMBER 
Paul Labute, President and CEO, Chemical Computing Group
10:00-10:30
Morning Break
10:30-11:00
Tryptophan Oxidation of Monoclonal Antibodies: Oxidative Stress and Modeling Prediction 
Li Xiao, Associate Principal Scientist, Merck Research Laboratories
11:00-11:30
Biomimetic Glucose Binding Molecules 
Andrew Chapman, Chief Scientific Officer, Carbometrics
11:30-12:00
Computational Approaches for Optimizing the Developability of Biotherapeutics 
Markus Kossner, Scientific Services Manager, Chemical Computing Group
12:00-13:30
Lunch Break
13:30-14:00
Computational tools for prediction and ranking of manufacturability for antibodies 
Olga Obrezanova, Senior Principal Scientist, Lonza Biologics plc
14:00-14:30
Developability Assessment of Biotherapeutics 
Sid Sridharan, Lead Scientist, Lonza Biologics plc
14:30-15:00
Platformization of Multi-Specific Protein Engineering: In silico Support for High-Throughput Screening 
Norbert Furtmann, Head of Data Lab, Sanofi Deutschland GmbH
15:00-15:30
Afternoon Break
15:30-16:00
Protein Design for mRNA Therapeutics: Stabilisation of Desired States 
Wolfgang Große, Scientist, CureVac AG
16:00-16:30
Structure-led optimisation of T cell receptors 
Catriona McMurran, Research Scientist, Immunocore
16:30-17:15
Understanding Aggregation in Biotherapeutics and Human Proteins: Insights from Molecular Simulations, Data Analyses and Machine Learning 
Sandeep Kumar, Senior Research Fellow – Biotherapeutics, Boehringer Ingelheim
19:00-22:00
FRIDAY, May 24 - Scientific Presentations
DAY 4
08:30-09:00
Morning Coffee
09:00-09:30
Exploring water and hydration sites in structure-based design 
Hans Matter, Senior Scientist, Sanofi-Aventis Deutschland GmbH
09:30-10:00
Hydration sites analysis with 3D RISM: tips and tricks 
Ekaterina Ratkova, Computational Chemist, AstraZeneca (Sweden)
10:00-10:30
Molecular dynamics search of cryptic pockets for allosteric modulation 
Martin Kotev, Senior Scientist Research Informatics, Evotec (France)
10:30-11:00
Morning Break
11:00-11:30
Creating a virtual assistant for medicinal chemistry 
Lewis Vidler, Senior Research Scientist, Eli Lilly and Company
11:30-12:00
NMR-Assisted Conformational Analysis for Drug-Like Molecules 
Martin Packer, Computational Chemist, AstraZeneca
12:00-12:30
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity 
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Design of Highly Potent Maytansinoid Analogues for the Treatment of Hepatocellular Carcinoma 
Mike Mazanetz, Director, NovaData Solutions
14:30-15:00
Rational design of a new ATR kinase inhibitor: M6620/VX-970 
Ronald Knegtel, Research Fellow / Molecular Modelling, Vertex Pharmaceuticals (Europe) Ltd.
15:00-15:30
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
15:30-16:00
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
16:00-16:15
Closing Remarks
16:15-17:30
Closing Reception