This event has passed

TUESDAY, May 15 - Workshops
DAY 1
11:00
Registration Open
13:30-17:00
Peptide Modeling, Conformational Searching and Docking
Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints
13:30-17:00
Ligand-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
13:30-17:00
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 16 - Workshops & Poster Session
DAY 2
09:00-12:00
Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
09:00-12:00
Protein Alignments, Superpositions, Homology Modeling and Loop Modeling
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and superpositions
12:00-13:30
Lunch
13:30-17:00
Small Molecule Virtual Screening
MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations
13:30-17:00
Antibody Modeling and Protein Engineering in MOE
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
18:30-20:30
Opening Reception & Poster Session
THURSDAY, May 17 - Scientific Presentations
DAY 3
08:00-08:20
Morning Coffee
08:20-08:30
Opening Remarks
08:30-09:00
Factors influencing the usefulness of MM/GBSA in ligand ranking 
Romain Wolf, Investigator III, Novartis
09:00-09:30
Benchmark Data Sets for Assessment of Docking Performance 
Björn Windshügel, Head of Structure-Based Drug Design, Fraunhofer Institut für Molekularbiologie und Angewandte Ökologie IME
09:30-10:00
Prediction of Protein-Protein Binding Sites and Epitope Mapping 
John Gunn, Senior Research Scientist, Chemical Computing Group
10:00-10:30
Morning Break
10:30-11:00
Computational Biology at Quantum level 
Iñaki Morao, Senior Principal Scientist, Evotec
11:00-11:30
Molecular modelling studies for toxin based drug development: a case study 
Teresa Barata, Senior Scientist, Product Design & Characterisation, Neurology R&D, Ipsen Innovation
11:30-12:00
Optimizing Protein Properties in the Cloud with MOE 
Alain Deschênes, Director of Scientific Services, Chemical Computing Group
12:00-13:30
Lunch Break
13:30-14:00
Agrochemicals versus Drugs: What are differences and similarities in chemical space and implications for the design? 
Torsten Luksch, Senior Computational Chemist, Syngenta
14:00-14:30
Targeting Ubiquitin Specific Proteases 
Oliver Barker, Computational Chemist, Almac Discovery
14:30-15:00
Design and Biochemical Characterization of Highly Selective Macrocyclic Serine Protease Inhibitors 
Frank Otto Gombert, Managing Director, GPRS – Gombert Pharma Research Solutions
15:00-15:30
Afternoon Break
15:30-16:00
Effect of charge and conformation on enrichment of DUD-E targets 
Jerome Wicker, Cheminformatician, Oxford Drug Design
16:00-16:30
Structure-Based Design of B-Cell Lymphoma 6 (BCL6) Binders: The Journey To 100,000-fold Affinity Improvement 
Graeme Robb, Senior Computational Chemist, AstraZeneca
16:30-17:00
Critical impact of a water-network in the design of protein-protein interaction inhibitors 
Ekaterina Ratkova, Computational Chemist, AstraZeneca
19:00-22:00
Conference Dinner at Restaurant Safran-Zunft
FRIDAY, May 18 - Scientific Presentations
DAY 4
08:30-09:00
Morning Coffee
09:00-09:30
Predicting allosteric back pocket tractability among protein kinases 
Kristin Brown, Director, Protein Design and Informatics, GSK
09:30-10:00
Uncovering cryptic pockets using a condensed mixed-solvent MD approach 
Ewa Chudyk, Research Scientist I, Vertex Pharmaceuticals (Europe) Ltd.
10:00-10:30
Bioactive focus in conformational ensembles: a pluralistic approach 
Matthew Habgood, Senior Computational Chemist, Evotec
10:30-11:00
Morning Break
11:00-11:30
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery 
Ijen Chen, Principal Scientist, Vernalis plc
11:30-12:00
NMR-Computational Platform to Determine Free Ligand Conformations for Enhanced SBDD 
Rodrigo Carbajo, Senior Research Scientist, AstraZeneca
12:00-12:30
Analyzing and fine-tuning slowly dissociating inhibitors 
Christoph Sotriffer, Professor, Institute of Pharmacy and Food Chemistry, University of Würzburg
12:30-14:00
Lunch Break
14:00-14:30
mmpdb: An Open Source Matched Molecular Pair Platform for Large Multi-Property Datasets 
Christian Kramer, Senior Scientist, F. Hoffmann-La Roche
14:30-15:00
In silico generation of novel, drug-like chemical matter using the LSTM deep neural network 
Peter Ertl, Director, Cheminformatics, Novartis
15:00-15:30
AI supported de novo design 
Gisbert Schneider, Professor, Institute of Pharmaceutical Sciences, ETH Zürich
15:30-15:45
Closing Remarks
15:45-17:00
Closing Reception