This event has passed

TUESDAY, May 17 - Workshops
Day 1
11:00
Registration Open
13:30-17:00
Scientific Vector Language (SVL)
13:30-17:00
Application of MOE in Crystallography 
Structure Preparation / Side-Chain Rotamer Exploration / Space Groups / Electron Density-Guided Docking / Solvent Analysis with 3D-RISM
WEDNESDAY, May 18 - Workshops & Poster Session
Day 2
09:00-12:00
Structure-Based Drug Design and Ligand Modification 
Molecular Surfaces and Maps / Ligand Interactions / Conformational Searching / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition
09:00-12:00
Protein Homology Modeling 
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and super-positions
09:00-12:00
Antibody Modeling and Protein Engineering in MOE 
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Molecular Surfaces
13:30-17:00
Advanced Structure-Based Drug Design 
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
13:30-17:00
Organizing Structural Project Data and Protein Family Modeling 
Automated Data Organization Protocol / Protein-Ligand Interaction Fingerprints / Search Application for Structure- and Sequence-based Queries / Specialized Protein Family Databases
13:30-17:00
Biologics Modeling: Protein Alignments, Advanced Protein Modeling and Docking 
Protein Alignments / Protein Super-positioning / Loop Modeling / Linker Modeling / Homology Modeling / Protein- Protein Docking
18:30-20:30
Opening Reception & Poster Session
THURSDAY, May 19 - Scientific Presentations
Day 3
08:30-08:50
Morning Coffee
08:50-09:00
Opening Remarks
09:00-09:30
Putting the power of Computational Chemistry into the hands of Medicinal Chemists with MOE
Andreas Bergner, Distinguished Scientist, Boehringer Ingelheim
09:30-10:00
On The Origins of Three-Dimensionality in Drug-like Molecules
Nathan Brown, Group Leader, In Silico Medicinal Chemistry, The Institute of Cancer Research
10:00-10:30
Ligand NMR: a Tool for Rational Drug Design Highly Synergistic with Computational Chemistry and Crystallography Data
Thorsten Nowak, VP Structural Design & Medicinal Chemistry, C4X Discovery
10:30-11:00
Morning Break
11:00-11:30
Using Biophysics to Drive Drug Discovery
Gregg Siegal, CSO, ZoBio
11:30-12:00
Application of Hückel Theory Descriptors to QSPR Models and pKa
Paul Labute, President and CEO, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Shape and Charge Distributions of Anti-Bacterial Compounds
Michael Charlton, Senior Computational Chemist, InhibOx
14:30-15:00
Prediction of Selectivity Determining Features in the ATP Binding Site of Kinases
Simone Fulle, Research Group Leader, BioMed X Innovation Center
15:00-15:30
From Receptors to Ligands: Evotec’s Hierarchical GPCR Modeling Protocol (HGMP) for Structure-Based Drug Discovery
Alexander Heifetz, Principal Scientist, Evotec
15:30-16:00
Afternoon Break
16:00-16:30
Inhibition and Mechanistic Studies of the Arp2/3 Complex Using Virtual Screening, Free Energy Calculations and MD Simulations
Zoe Cournia, Investigator, Assistant Professor, Biomedical Research Foundation, Academy of Athens
16:30-17:00
QuaSAR3D: Module Based 3D QSAR in MOE
Barbara Sander, Application Scientist, Chemical Computing Group
17:00-17:30
From First Principles to Discovery: Reshaping the Way We Do Modeling
José Duca, Global Head of Computer-Aided Drug Discovery, Novartis
18:30-19:00
Cocktail
19:00
Conference Dinner
FRIDAY, May 20 - Scientific Presentations
Day 4
08:30-09:00
Morning Coffee
09:00-09:30
In Silico Assessment of Chemical Tractability
Nick Barton, Computational Chemist, GlaxoSmithKline
09:30-10:00
Chemical and Biological Data - from Compound Selection to Mode of Action Analysis
Andreas Bender, Lecturer for Molecular Informatics and Drug Design, University of Cambridge
10:00-10:30
Extracting Actionable Knowledge from Large Scale in Vitro Pharmacology Data
Alexander Dossetter, Managing Director, MedChemica
10:30-11:00
Morning Break
11:00-11:30
Thermodynamics of Protease Substrate Specificity
Klaus R. Liedl, Professor, Head of the Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck
11:30-12:00
Repurposing of Drugs Using Biological Fingerprints and Data Mining
Paulette Greenidge, Laboratory Head, Novartis
12:00-12:30
The Power of Open Data - Drug Transporter Profiling and Beyond
Gerhard Ecker, Professor, University of Vienna
12:30-14:00
Lunch Break
14:00-14:30
Biophysical Methods in Drug Discovery: A Game Changer in Early Pharmaceutical Research?
Matthias Frech, Director, Merck KGaA
14:30-15:00
Structure-based Design and Optimization of Vaccines Candidates
Enrico Malito, Senior Scientist, GlaxoSmithKline
15:00-15:30
Protein-Protein Docking with Sequential Coarse-Grained Minimization
John Gunn, Senior Research Scientist, Chemical Computing Group
15:30-15:45
Closing Remarks
15:45-17:00
Closing Reception