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TUESDAY, June 20 - 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
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
Fragment-Based Drug Design
Scaffold Replacement / Medicinal Chemistry Transformations / Fragment Linking / R-Group Screening / Ligand Growing / Pharmacophores / Fragment Databases
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
Q&A - Open Discussions
WEDNESDAY, June 21 - Workshops
DAY 2
09:00-12:00
Applications of Pharmacophores in Drug Design
Pharmacophore Modeling / Pharmacophore Elucidation and Consensus / Flexible Alignments / Pharmacophore Searching / Protein-Ligand Interaction Fingerprints (PLIF)
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
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
Protein Alignments, Superpositions, Homology Modeling and Loop Modeling
Homology modeling / Loop Modeling / Loop Conformational Searching / Sequence Alignments / Structure Superposition / Multimer alignments and superpositions
13:30-17:00
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
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
18:30-20:30
Poster session & opening reception
THURSDAY, June 22 - Scientific Presentations
DAY 3
08:00-08:30
Morning Coffee
08:30-08:35
Opening Remarks
08:35-09:05
Exploring Molecular Dynamics Simulations of Membranes in Drug Discovery 
Jose Duca, Global Head of Computer-Aided Drug Discovery, Novartis
09:05-09:35
Tactics for amplifying the power of MOE in drug design 
Hongmao Sun, Scientist, National Institutes of Health
09:35-10:05
Bringing Computational Chemistry Capabilities into the Hands of Medicinal Chemists 
Jibo Wang, Senior Research Advisor, Eli Lilly
10:05-10:35
Morning Break
10:35-11:05
Structure-Based Hit Identification of Allosteric HIV Integrase Inhibitors 
John Sanders, Principal Scientist, Merck & Co., Inc.
11:05-11:35
Computational Modeling of human β-secretase 1 (BACE-1) Inhibitors using Ligand Based Approaches 
Govindan Subramanian, Senior Principal Research Scientist, Zoetis
11:35-12:05
MOEsaic: Application of Matched Molecular Pairs to Interactive SAR Exploration 
Al Ajamian, Director of Business Development, Chemical Computing Group
12:05-14:00
Lunch Break
14:00-14:30
Structural informatics of complex drug targets: Modeling flexible pharmacophores in genome space – the case of NS5A and NS5B directed inhibitors of hepatitis C 
James Nettles, Adjunct Faculty-Dept. of Biomedical Informatics, Emory University School of Medicine
14:30-15:00
Can Machine-Learning post-processing of docking results yield an improvement in activity prediction? 
Jeff Warrington, Senior Scientist, Cytokinetics
15:00-15:30
Improvements and integration of QM and MM strain energy calculations using recently open-sourced Chemalot tools with MOE 
Ben Sellers, Scientist, Genentech
15:30-16:00
Afternoon Break
16:00-16:30
Identification and Optimization of Potent and Selective Inhibitors of PAK1 
Edward J. Hennessy, Associate Principal Scientist, AstraZeneca
16:30-17:00
Discovery and profiling of novel, intestinally-restricted oral pan-JAK inhibitors for the treatment of inflammatory bowel diseases 
Jennifer Kozak, Research Scientist, Theravance
17:00-17:30
Structure-Based Optimization of a Potent, Selective and CNS penetrable p70S6K/AKT Inhibitor M2698 for the Treatment of Tumors with PAM Pathway Genomic Alterations 
Igor Mochalkin, Associate Director, Medicinal Chemistry and Lead Optimization, EMD Serono
18:30-19:00
Cocktail
19:00
Conference Dinner
FRIDAY, June 23 - Scientific Presentations
DAY 4
08:00-08:30
Morning Coffee
08:30-09:00
Protein Stability Calculations: Application to the improvement of biocatalysts for manufacturing processes 
Kristin Brown, Director, Molecular Design US, GlaxoSmithKline
09:00-09:30
Central Nervous System Multi-Parameter Optimization (CNS MPO) Desirability: A Holistic Assessment of Drug Property and its Application in Discovery Projects 
Xinjun Hou, Head of Neuroscience Computational Chemistry, Pfizer
09:30-10:00
Computational Modeling and Biophysical Analysis of Novel Biologics 
Sandra Rios, Principal Scientist, Merck
10:00-10:30
Morning Break
10:30-11:00
Between Large and Small Molecules: Modeling Therapeutic Peptides 
Kristin Andrews, Senior Scientist, Amgen
11:00-11:30
Developing a platform for in-silico protein design: Applications to thermostability QSAR modeling 
Kenneth McGuinness, Postdoctoral Fellow, Merck
11:30-12:00
Macromolecular Structure-Activity Relationship: Are We Ready to Use It for Protein Therapeutics Design? 
Lei Jia, Scientist, Amgen
12:00-12:30
Prediction of Protein-Protein Binding Sites and Epitope Mapping 
John Gunn, Senior Research Scientist, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Optimizing Protein Properties in the Cloud with MOE 
Essam Metwally, Senior Scientist, Chemical Computing Group
14:30-15:00
Computational modeling of antibody-antigen interactions 
Arvind Sivasubramanian, Senior Scientist I Computational Biology, Adimab
15:00-15:30
Structural analysis of antibody-antigen complexes by crystallography and modelling 
Rafael Depetris, Principal Scientist, Kadmon Pharmaceuticals
15:30-15:45
Closing Remarks
15:45
Closing Reception