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TUESDAY, June 21 - Workshops
Day 1
11:00
Registration Open
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
13:30-17:00
Scientific Vector Language (SVL)
13:30-17:00
Q&A - Open Discussions
WEDNESDAY, June 22 - Workshops
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
Antibody Modeling and Protein Engineering in MOE 
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Molecular Surfaces
09:00-12:00
Protein Homology Modeling 
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and super-positions
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
Biologics Modeling: Protein Alignments, Advanced Protein Modeling and Docking 
Protein Alignments / Protein Super-positioning / Loop Modeling / Linker Modeling / Homology Modeling / Protein- Protein Docking
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
18:30-20:30
Opening Reception & Poster Session
THURSDAY, June 23 - Scientific Presentations
Day 3
08:00-08:30
Morning Coffee
08:30-08:35
Opening Remarks
08:35-09:05
From First Principles to Discovery: Reshaping the Way We Do Modeling
José Duca, Global Head of Computer-Aided Drug Discovery, Novartis
09:05-09:35
Extracting Knowledge from Large In-vitro Metabolic Stability Data Sets Using Matched Molecular Pair Analysis (MMPA)
Hao Zheng, Scientist, Genentech
09:35-10:05
Predicting and Testing Protein Allosteric Binding
Byron DeLaBarre, Founder, The Consulting Biochemist
10:05-10:35
Morning Break
10:35-11:05
Structure-Based Drug Design of the Eg5 Inhibitor NVP-BQS481
Dirksen Bussiere, Director, Structural and Biophysical Chemistry, Novartis
11:05-11:35
Integrated X-ray Crystal Water Site Determination using MOE, 3D-RISM, and Phenix/DivCon
Lance Westerhoff, President and General Manager, QuantumBio Inc.
11:35-12:05
Correlating Protein-ligand Activity to Quantum-mechanics/molecular-mechanics Binding Energies
Alejandro Crespo, Associate Principal Scientist, Merck
12:05-14:00
Lunch Break
14:00-14:30
Rethinking Ligand Efficiency
Charles Reynolds, Founder, Gfree Bio
14:30-15:00
Quantifying long standing organic chemistry principles for small molecules potential energy surface prediction
Nicolas Moitessier, Professor, McGill University
15:00-15:30
Application of Hückel Theory Descriptors to QSPR Models and pKa
Paul Labute, President and CEO, Chemical Computing Group
15:30-16:00
Afternoon Break
16:00-16:30
Discovery of New Inhibitors of Baterial Thymidylate Kinase (TMK)
Sameer Kawatkar, Senior Scientist, AstraZeneca
16:30-17:00
Homology Modeling and Electrophysiology Studies to Increase the Selectivity of NaV1.7 Inhibitors
Deping Wang, Associate Principal Scientist, Merck
17:00-17:30
GPCR Drugs, Where We've Been, Where We Are and Where We're Going
Andrew Tebben, Senior Principal Scientist, Bristol-Myers Squibb
18:30-19:00
Cocktail
19:00
Conference Dinner
FRIDAY, June 24 - Scientific Presentations
Day 4
08:00-08:30
Morning Coffee
08:30-09:00
Improving Covalent Target Modification Using Computational Approaches
Ye Che, Senior Principal Scientist, Pfizer
09:00-09:30
Bcrp and P-glycoprotein: Two Peas in a Pod, or Are They?
Elena Dolgikh, Research Scientist, Eli Lilly
09:30-10:00
New Scaffolds Targeting DNA Gyrase – Fragment Optimization and Structure Based Drug Design
Jason Cross, Institute Senior Research Scientist, MD Anderson Cancer Center
10:00-10:30
Morning Break
10:30-11:00
Structural Diversity in a Human Antibody Germline Library
Jinquan (Jeffrey) Luo, Associate Sci. Director, Janssen
11:00-11:30
Quantifying Chemical Liability Risks in Protein-based Biologics via Molecular Modeling
Nikolay Plotnikov, Postdoctoral Fellow, Pfizer
11:30-12:00
Protein-Protein Docking with Sequential Coarse-Grained Minimization
John Gunn, Senior Research Scientist, Chemical Computing Group
12:00-14:00
Lunch Break
14:00-14:30
Thinking Ahead: Hit Optimization Using In Silico, Functional and Analytical Tools in Early Discovery for Better Lead Molecules in Late Discovery
Vanita Sood, Associate Director, EMD Serono
14:30-15:00
Engineering & Screening Antibodies for Improved Manufacturability
Neeraj Agrawal, Scientist, Amgen
15:00-15:30
Afternoon Break
15:30-16:00
Predicting Changes in Antibody-antigen Binding Affinities
Sarah Sirin, Senior Scientist, Structural Bioinformatics, Abbvie
16:00-16:30
Computational Assessment of Pharmaceutical Properties for Protein Therapeutics
Stanley Krystek, Senior Principal Scientist, Bristol-Myers Squibb
16:30-16:45
Closing Remarks
16:45-18:00
Closing Reception