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TUESDAY, June 25 - Workshops
DAY 1
08:00
Registration Opens
09:00-12:00
MOE Project and Protein Family Modeling
MOE project / database management / specialized protein families / project search
09:00-12:00
Structure-Based Drug Design and Ligand Modification
Molecular Surfaces and Maps / Ligand Interactions / Docking / Ligand Optimization / Ligand Selectivity / Protein Alignments and Superposition
09:00-12:00
Cheminformatics and QSAR
MOE databases / Calculated Descriptors / Fingerprints / QSAR Modeling / Binary QSAR / Similarity Searching / Consensus Modeling
12:00-13:30
Lunch Break
13:30-16:30
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
13:30-16:30
PSILO: A Protein-Ligand Structural Information Repository for Searching and Managing Public and Private Data
Macromolecular repository / 3D query searching / pocket similarity / display electron density / central repository / Specialized protein databases
13:30-16:30
Peptide Modeling, Conformational Searching and Docking
Structure preparation / Non-natural amino acids / Conformational searching / Distance restraints / Peptide-protein docking / Protein-ligand interaction fingerprints
WEDNESDAY, June 26 - Workshops & Poster Session
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
Protein Engineering / Protein Properties / Developability / Hot Spot Analysis / Antibody Modeling / Humanization / Molecular Surfaces
09:00-12:00
Ligand-Based Drug Design and SAR Analysis
MOEsaic / R-Group Profiles and Analysis / MMP Analysis / Similarity and Substructure Searching / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching
12:00-13:30
Lunch Break
13:30-16:30
Protein Alignments and Homology Modeling
Sequence and structure alignments / Template selection / Building and refining homology models
13:30-16:30
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
13:30-16:30
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 27 - Scientific Presentations
DAY 3
08:00-08:25
Morning Coffee
08:25-08:30
Opening Remarks
08:30-09:00
Helping Victims, Reforming Perpetrators using Rational Design 
Roy Vaz, Consultant, Institute for Neurodegenerative Diseases, UCSF
09:00-09:30
Making Better MedChem Decisions with Automation 
Cen Gao, Principal Research Scientist, Eli Lilly
09:30-10:00
StructureTracker: A Design Platform for Drug Discovery Projects
Scott Rowland, Associate Scientific Fellow, Takeda
10:00-10:30
Free Energy Calculations with Thermodynamic Integration in MOE using AMBER 
Paul Labute, President and CEO, Chemical Computing Group
10:30-11:00
Morning Break
11:00-11:30
Free or Not-So-Free: Affinity Predictions for Protein-Ligand Interactions 
Essam Metwally, Associate Principal Scientist, Merck
11:30-12:00
Molecular Modeling in Designing Chimeric Protein Degraders 
Yilin Meng, Senior Scientist, Pfizer
12:00-12:30
In silico Modeling of PROTAC-Mediated Ternary Complexes for Predicting Protein Degradation 
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
MM-based Dipole Moment Calculations in Drug Design 
Matt Lee, Director, Molecular Modeling & Design, CHDI Foundation
14:30-15:00
Water: Essential for Life and by Extension Drug Discovery 
Daniel McKay, Investigator, Novartis
15:00-15:30
Understanding Allosteric Interactions in hMLKL Protein That Modulate Necroptosis and Its Inhibition 
Govinda Bhisetti, Principal Investigator and Head of Computational Chemistry, Biogen
15:30-16:00
Afternoon Break
16:00-16:30
Simulated Evolutionary Models in Agrochemical Discovery: Resistance is futile! 
Michael-Rock Goldsmith, Computational Discovery Chemistry Lead, Bayer Crop Science
16:30-17:00
Simulation of Competition Experiments in Order to Predict Relative Binding Affinities of Drug-Like Molecules 
Hakan Gunaydin, Principal Scientist, Relay Therapeutics
17:00-17:30
A Selectivity Prediction Model Based on MD simulations 
Araz Jakalian, Principal Scientist (CADD), Paraza Pharma Inc.
18:30
Cocktail & conference dinner
FRIDAY, June 28 - Scientific Presentations
DAY 4
08:00-08:30
Morning Coffee
08:30-09:00
Structure-Based Design of Small-Molecule Macrocycles and Simple Metrics to Identify Opportunities for Macrocyclization 
Maxwell Cummings, Senior Principal Research Scientist, Janssen R&D
09:00-09:30
Structure Based Optimization Of TYK2 Pseudokinases Inhibitors From A DNA Encoded Library 
Ninad Prabhu, Investigator, Medicine Design, GlaxoSmithKline
09:30-10:00
Computational and Experimental Determination of the Impact of Sugars on the Conformational Stability of mAbs 
Alejandro D'Aquino-Ruiz, Research Scientist, Janssen R&D
10:00-10:30
Morning Break
10:30-11:00
Molecular Basis for Kinase Specificity of Rock Inhibitors 
Rafael Depetris, Principal Scientist I, Kadmon
11:00-11:30
Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1) 
JW Feng, Director of Discovery Data Science, Denali Therapeutics
11:30-12:00
Modeling Protein Properties using pH-dependent Conformational Sampling 
John Gunn, Senior Research Scientist, Chemical Computing Group
12:00-13:30
Lunch Break
13:30-14:00
Discovery of Peptidomimetic Antibody–Drug Conjugate Linkers with Enhanced Protease Specificity 
BinQing Wei, Senior Scientist, Genentech
14:00-14:30
Learning from Antibody Structures 
Xuan Hong, Computational Chemist, GlaxoSmithKline
14:30-15:00
Role of Biophysical Assays and Simple Descriptors in Predicting Antibody Pharmacokinetics 
Boris Grinshpun, Postdoctoral Fellow, EMD Serono
15:00-15:30
Antibody Humanization: Caveats & Strategies for Success 
Stanley Krystek, Research Fellow, Molecular Structure & Design, Bristol-Myers Squibb
15:30-15:35
Closing Remarks
15:35-17:00
Closing Reception