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TUESDAY, June 26 - Workshops
DAY 1
08:00
Registration Open
09:00-12:00
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
09:00-12:00
X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis
Structure Preparation / Side-Chain Rotamer Exploration / Electron Density Maps / Solvent Analysis with 3D-RISM
09:00-12:00
Peptide Modeling, Conformational Searching and Docking
Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints
12:00-13:30
Lunch
13:30-17:00
MOE Project and Protein Family Modeling
MOE project / database management / specialized protein families / project search
13:30-17:00
Structure-Based Drug Design and Ligand Modification
Molecular Surfaces and Maps / Ligand Interactions / Conformational Searching / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition
13:30-17:00
Cheminformatics and QSAR
MOE databases / Calculated Descriptors / Fingerprints / QSAR Modeling / Binary QSAR / Similarity Searching / Consensus Modeling
WEDNESDAY, June 27 - Workshops
DAY 2
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
09:00-12:00
Antibody Modeling and Protein Engineering in MOE
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
09:00-12:00
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
12:00-13:30
Lunch
13:30-17:00
Protein Alignments and Homology Modeling
Sequence and structure alignments / Template selection / Building and refining homology models
13:30-17:00
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
13:30-17:00
Small Molecule Virtual Screening
MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations
18:30-20:30
Opening Reception & Poster Session
THURSDAY, June 28 - Scientific Presentations
DAY 3
08:30-08:55
Morning Coffee
08:55-09:00
Opening Remarks
09:00-09:30
Protein Degradation : Hijacking the Ubiquitin-Proteasome System 
Ye Che, Senior Principal Scientist & Head of Computational Design Lab, Pfizer
09:30-10:00
Scaling Binding Site Prediction Tools to the Human Proteome using HPC 
Christopher MacDermaid, Scientific Investigator, GSK
10:00-10:30
3-D Visualization in Drug Discovery 
Paul Beroza, Senior Scientist, Genentech
Matthias Keil, Principal Scientist, Chemical Computing Group
10:30-11:00
Morning Break
11:00-11:30
Will AI redefine the role of Structural Analysis in Drug Development? 
Rafael Depetris, Principal Scientist I, Kadmon Pharmaceuticals
11:30-12:00
Towards the Next Generation of Crystal Structure Database 
Jérémy Desaphy, Research Scientist, Eli Lilly
12:00-12:30
Designing Beyond Rule-Of-Five Molecules for Tough Targets 
Alan Cheng, Director, Merck
12:30-14:00
Lunch Break
14:00-14:30
Automated Pharmacophore Generation and Its Use in Virtual Screening 
Miklos Feher, Senior Research Scientist, D.E. Shaw Research
14:30-15:00
Prediction of CYP Selectivity, Reactivity, and Regioselectivity Incorporating Enzyme Structural Information 
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
15:00-15:30
Scaffold Modifications of Fungal CYP51 Inhibitors 
Sam Shaver, Director, Medicinal Chemistry, Viamet
15:30-16:00
Afternoon Break
16:00-16:30
Geometric Approaches to PXR Mitigation 
Mike Bower, Senior Research Scientist, Vertex
16:30-17:00
The Identification of Novel Phosphodiesterase 2 Inhibitors by Fragment-Based Drug Design 
Deping Wang, Associate Principal Scientist, Merck
18:30-19:00
Cocktail
19:00
Conference Dinner
FRIDAY, June 29 - Scientific Presentations
DAY 4
08:30-09:00
Morning Coffee
09:00-09:30
Free Ligand Conformational Case Studies: Can NMR Plus Computation Create Low Hanging Fruit for MedChem Design? 
Amber Balazs, Analytical Chemist - NMR Specialist, AstraZeneca
09:30-10:00
A Kinase Platform for the Discovery of Reversible and Covalent Kinase Inhibitors 
Igor Mochalkin, Associate Director, Medicinal Chemistry, EMD Serono
10:00-10:30
Uncoupling the Structure-Activity Relationships of β2 Adrenergic Receptor Ligands from Membrane Binding 
Viktor Hornak, Senior Investigator I, Novartis
10:30-11:00
Morning Break
11:00-11:30
Multiple Mechanisms of Ligand Blocking by Antibodies in a Single Target
Fernando Garcês, Senior Scientist, Amgen
11:30-12:00
Structure-Based Design of Broadly Protective Group A Streptococcal M Protein-Based Vaccines 
Jerome Baudry, Professor of Biological Sciences, University of Alabama
12:00-12:30
Computational Approaches for Optimizing the Developability of Biotherapeutics 
Nels Thorsteinson, Scientific Services Manager, Biologics, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Are Ligand Binding Affinities Additive? 
Chuck Reynolds, President & Founder, Gfree Bio
14:30-15:00
Fluorine Multipolar Interaction: How Much is it Worth in Binding Free Energy? 
Li Xing, Senior Director, Computational Chemistry, WuXi AppTec
15:00-15:30
Designing MOE Workflows in KNIME for Automated Drug Discovery 
George Nicola, Senior Vice President, Computational Pharmacology, Afecta Pharmaceuticals
15:30-15:35
Closing Remarks
15:35-17:00
Closing Reception