This event is cancelled

TUESDAY, June 23 - Workshops
DAY 1
08:00
Registration Opens
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
MPPF
09:00-12:00
Introduction to SVL
SVL / programming language / create scripts / customize MOE
12:00-13:30
Lunch Break
13:30-16:30
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
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
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
WEDNESDAY, June 24 - 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
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
Small Molecule Virtual Screening
MOE Databases / Descriptors / Fingerprints / QSPR Modeling / Pharmacophore Modeling / Template-Forced Docking / Scaffold Replacement / MedChem Transformations
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
X-Ray Crystallography: Structure Preparation, Electron Density and Solvent Analysis
Structure Preparation / Side-Chain Rotamer Exploration / Electron Density Maps / Solvent Analysis with 3D-RISM
18:30-20:30
Opening Reception & Poster Session
THURSDAY, June 25 - Scientific Presentations
DAY 3
08:00-08:25
Welcome Refreshments
08:25-08:30
Opening Remarks
08:30-09:00
Talk title to be announced
José Duca, Global Head of Computer-Aided Drug Discovery, Novartis
09:00-09:30
Computational Protocols for Modeling and Rational Design of Induced Proximity Degraders
Huan Rui, Scientist, Amgen
09:30-10:00
An Iterative Scaffold-Hopping Strategy for The Design of Selective PI3K-δ Inhibitors 
Xavier Fradera, Associate Principal Scientist, Merck
10:00-10:30
Morning Break
10:30-11:00
A Small-Molecule Inhibitor of C5 Complement Protein 
Keith Jendza, Principal Scientist I, Novartis
11:00-11:30
Discovery of a TRPA1 Clinical Candidate for the Treatment of Asthma 
Huifen Chen, Senior Scientist, Genentech
11:30-12:00
Ligand-based Design of a Selective Antagonist of TRPA1 That Demonstrates Potent In Vivo Activity 
Laurie Schenkel, Associate Director, Ribon Therapeutics
12:00-12:30
Computational Evaluation of PROTAC-Mediated Protein Degradation: Case Studies and Recent Developments
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Talk title to be announced
Theresa Johnson, Senior Scientist II, EMD Serono
14:30-15:00
Experience With Free Energy Calculations in Structure-Based Drug Discovery 
Zhuyan Guo, Associate Principal Scientist, Merck
15:00-15:30
Developing Free Energy Techniques to Help Guide Pharmaceutical Lead Optimization 
David Mobley, Professor, Pharmaceutical Sciences and Chemistry, UC Irvine
15:30-16:00
Afternoon Break
16:00-16:30
Effective Application of Simulation to Drug Discovery 
Rebecca Swett, Research Scientist II, Vertex
16:30-17:00
Predictive Process Development: A Computational Biophysics and Machine Learning Strategy
Francis Insaidoo, Associate Principal Scientist, Merck
17:00-17:30
Artificial Intelligence in Drug Discovery – Revolution, Evolution, or Complete Nonsense 
Pat Walters, Senior Vice President Computation, Relay Therapeutics
18:30-22:30
Cocktail & conference dinner
FRIDAY, June 26 - Scientific Presentations
DAY 4
08:30-09:00
Welcome Refreshments
09:00-09:30
Intrinsic Physicochemical Fingerprints of the Variable Regions of Commercially Available Antibody Based Biotherapeutic Drug Products 
Lucky Ahmed, Postdoctoral Research Fellow, Boehringer Ingelheim
09:30-10:00
Landscape of Non-Canonical Cysteines in Human Antibody (VH) Repertoire
Prabakaran Ponraj, Principal Scientist, Computational Biology, Sanofi
10:00-10:30
Engineering of a Bispecific Antibody Tuned for Tissue Selective Binding of a Ubiquitously Expressed Antigen 
Bellos Hadjivassiliou, Senior Scientist, Bristol-Myers Squibb
10:30-11:00
Morning Break
11:00-11:30
Interrogating the PDB to Enable the Automated Design and Engineering of Soluble Human Proteins
William Buchwald, Scientific Associate II, Novartis
11:30-12:00
Rational Design and Early in silico Screening for Improved Biophysical Properties of Bispecific Antibodies 
Patrick Farber, Senior Scientist, Zymeworks
12:00-12:30
Developability Assessment and Property Prediction by pH-Dependent Conformational Sampling 
Nels Thorsteinson, Scientific Services Manager, Biologics, Chemical Computing Group
12:30-14:00
Lunch Break
14:00-14:30
Chiral Synthesis of LSD1 Inhibitor GSK2879552 Enabled by Directed Evolution of an Imine Reductase 
Christopher MacDermaid, Scientific Leader, GlaxoSmithKline
14:30-15:00
Targeting Stem Cell Pathways With Constrained Peptides
Rami N. Hannoush, Principal Scientist, Group Leader, Genentech
15:00-15:30
"Spray And Pray Please Go Away!"; Efforts to Establish a Cheminformatic Strategy Aimed at Rationalizing and Optimizing the Agrokinetic Parameters of Pesticides 
Michael Rock Goldsmith, Computational Discovery Chemistry Lead, Bayer Crop Science
15:30-15:40
Closing Remarks
15:40-17:00
Closing Reception

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