This UGM has completed

Registration Fees
Before March 21, 2018
EUR 200.

After March 21, 2018
EUR 300.
The fees give attendees full access to all workshop training sessions, scientific presentations, meals and receptions.

Raul Alvarez
+1 514 393-1055

Steve Maginn
+44 1223 422320

UK Office:
St Johns Innovation Centre
Cowley Road,
Cambridge CB4 0WS
FAX: +44 1223 422318

UGM & Conference 2018

May 15-18, 2018  |   Basel, Switzerland  |  Radisson Blu Hotel

Chemical Computing Group is pleased to announce that the next European UGM & Conference will be held from May 15 to 18, 2018 at the Radisson Blu Hotel, Basel, Switzerland. Our annual scientific meeting is a 4-day event consisting of 2 days of workshops (May 15-16) and 2 days of scientific presentations (May 17-18), as well as plenty of opportunities to socialize during our receptions and conference dinner.

TUESDAY, May 15 - WorkshopsDAY 1
11:00Registration Open
13:30-17:00Peptide Modeling, Conformational Searching and Docking
Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints
13:30-17:00Ligand-Based Drug Design and SAR Analysis
R-Group Profiles and Analysis / MOEsaic / MMP Analysis / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching / Diversity Analysis
13:30-17:00Introduction 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 16 - Workshops & Poster SessionDAY 2
09:00-12:00Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
09:00-12:00Protein Alignments, Superpositions, Homology Modeling and Loop Modeling
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and superpositions
13:30-17:00Small Molecule Virtual Screening
MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations
13:30-17:00Antibody Modeling and Protein Engineering in MOE
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
18:30-20:30Opening Reception & Poster Session

THURSDAY, May 17 - Scientific PresentationsDAY 3
08:00-08:20Morning Coffee
08:20-08:30Opening Remarks
08:30-09:00Factors influencing the usefulness of MM/GBSA in ligand ranking 
Romain Wolf, Investigator III, Novartis
09:00-09:30Benchmark Data Sets for Assessment of Docking Performance 
Björn Windshügel, Head of Structure-Based Drug Design, Fraunhofer Institut für Molekularbiologie und Angewandte Ökologie IME
09:30-10:00Prediction of Protein-Protein Binding Sites and Epitope Mapping 
John Gunn, Senior Research Scientist, Chemical Computing Group
10:00-10:30Morning Break
10:30-11:00Computational Biology at Quantum level 
Iñaki Morao, Senior Principal Scientist, Evotec
11:00-11:30Molecular modelling studies for toxin based drug development: a case study 
Teresa Barata, Senior Scientist, Product Design & Characterisation, Neurology R&D, Ipsen Innovation
11:30-12:00Optimizing Protein Properties in the Cloud with MOE 
Alain Deschênes, Director of Scientific Services, Chemical Computing Group
12:00-13:30Lunch Break
13:30-14:00Agrochemicals versus Drugs: What are differences and similarities in chemical space and implications for the design? 
Torsten Luksch, Senior Computational Chemist, Syngenta
14:00-14:30Targeting Ubiquitin Specific Proteases 
Oliver Barker, Computational Chemist, Almac Discovery
14:30-15:00Design and Biochemical Characterization of Highly Selective Macrocyclic Serine Protease Inhibitors 
Frank Otto Gombert, Managing Director, GPRS – Gombert Pharma Research Solutions
15:00-15:30Afternoon Break
15:30-16:00Effect of charge and conformation on enrichment of DUD-E targets 
Jerome Wicker, Cheminformatician, Oxford Drug Design
16:00-16:30Structure-Based Design of B-Cell Lymphoma 6 (BCL6) Binders: The Journey To 100,000-fold Affinity Improvement 
Graeme Robb, Senior Computational Chemist, AstraZeneca
16:30-17:00Critical impact of a water-network in the design of protein-protein interaction inhibitors 
Ekaterina Ratkova, Computational Chemist, AstraZeneca
19:00-22:00Conference Dinner at Restaurant Safran-Zunft

FRIDAY, May 18 - Scientific PresentationsDAY 4
08:30-09:00Morning Coffee
09:00-09:30Predicting allosteric back pocket tractability among protein kinases 
Kristin Brown, Director, Protein Design and Informatics, GSK
09:30-10:00Uncovering cryptic pockets using a condensed mixed-solvent MD approach 
Ewa Chudyk, Research Scientist I, Vertex Pharmaceuticals (Europe) Ltd.
10:00-10:30Bioactive focus in conformational ensembles: a pluralistic approach 
Matthew Habgood, Senior Computational Chemist, Evotec
10:30-11:00Morning Break
11:00-11:30Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery 
Ijen Chen, Principal Scientist, Vernalis plc
11:30-12:00NMR-Computational Platform to Determine Free Ligand Conformations for Enhanced SBDD 
Rodrigo Carbajo, Senior Research Scientist, AstraZeneca
12:00-12:30Analyzing and fine-tuning slowly dissociating inhibitors 
Christoph Sotriffer, Professor, Institute of Pharmacy and Food Chemistry, University of Würzburg
12:30-14:00Lunch Break
14:00-14:30mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets 
Christian Kramer, Senior Scientist, F. Hoffmann-La Roche
14:30-15:00In silico generation of novel, drug-like chemical matter using the LSTM deep neural network 
Peter Ertl, Director, Cheminformatics, Novartis
15:00-15:30AI supported de novo design 
Gisbert Schneider, Professor, Institute of Pharmaceutical Sciences, ETH Zürich
15:30-15:45Closing Remarks
15:45-17:00Closing Reception

Presenters of accepted posters will receive a 25% discount on early / regular registration.

There will be a number of hands-on MOE workshops on various application areas on May 15 (afternoon) and 16 (morning and afternoon). Workshops will be held at the Radisson Blu Hotel. Course titles are shown above in the Preliminary Agenda.

Before March 21, 2018, conference fees are EUR 200, rising to EUR 300 after this date. Registration provides attendees with full access to all workshop sessions, scientific presentations, meals and social functions. Attendees presenting an accepted poster or oral presentation will receive a 25% discount on early / regular registration.

If you would be interested in presenting a talk, or have any questions about the UGM and Conference, please contact Steve Maginn at and Raul Alvarez at .