Chemical Computing Group is pleased to announce that the next UGM and Conference Europe will take place May 21-24 in Oxford, UK. REGISTRATION is now open.

Our annual scientific meeting will be a 4-day event, consisting of workshops, scientific presentations, and a poster session as well as social activities including receptions and a conference dinner. The scientific presentations will take place on May 23-24 at the Macdonald Randolph Hotel, Oxford.


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

There will be a number of hands-on MOE workshops on various application areas on May 21-22. Please note that Workshops sessions will be held at the Saïd Business School of Oxford University.

If you are interested in presenting a poster during the meeting, please include your poster title and abstract on your registration form. Presenters of accepted posters will receive a 25% discount on early / regular registration.

Before April 01, 2019, conference fees are GBP 180, rising to GBP 280 after this date. Registration provides attendees with full access to all workshop sessions, scientific presentations, meals and social functions. Attendees presenting an accepted poster will receive a 25% discount on early / regular registration.

If you would be interested in presenting a talk or a poster, please contact Steve Maginn at .


We look forward to welcoming you in Oxford this coming May!