We are pleased to announce that the next CCG North American UGM and Conference will take place June 25-28 in Montreal, Canada. This is a 4-day event, consisting of workshops, scientific presentations, and a poster session as well as social activities including receptions and a conference dinner. 2024 marks Chemical Computing Group's 30th anniversary. Join us to celebrate such a special occasion!

If you would be interested in presenting at the meeting, please contact Array.

TUESDAY, June 25 - Workshops
Day 1
08:00
Registration Opens (Check-in/Badge pick-up)
08:30-09:00
Welcome Refreshments
09:00-12:30
Ligand-Based Drug Design and SAR Analysis
MOEsaic / Matched Molecular Pairs (MMP) Analysis / R-Group Profiles and Analysis / Similarity and Substructure Searching / Molecular Property Analysis / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching
09:00-12:30
Peptide Modeling, Conformational Searching and Docking
Peptide Complex Preparation / Protein-Peptide Interaction Analysis / Surfaces and Maps / Peptide Sequence Optimization / Non-Natural Amino Acids / Conformational Searching / Peptide-Protein Docking / Protein-Peptide Interaction Fingerprints
09:00-12:00
Introduction to SVL
SVL / Programming Language / Create Scripts / Customize MOE
12:30-14:00
Lunch Break
14:00-17:00
Small Molecule Virtual Screening
Virtual Screening Compound Libraries / Molecular Descriptors / QSAR/QSPR Modeling / Molecular Fingerprints / Pharmacophore Modeling / Filtering Compound Libraries / Pharmacophore-guided Docking / Template-based Docking / De novo Hit Expansion
14:00-17:00
Antibody Modeling and Protein Engineering
Protein-Protein Interaction Analysis / Molecular Surfaces / Protein Patch Analysis / Protein Properties / Protein Engineering / Antibody Homology Modeling / Antibody Database / Developability Analysis
14:00-17:00
Cheminformatics: Manage, Analyze, Model and Mine Molecular Data
MOE databases / Molecular Descriptors / Sorting and Coloring Plots / Clustering | Diverse Subset Selection / QSAR Modeling / Binary QSAR / Substructure Searching / Molecular Fingerprints / Similarity Searching
WEDNESDAY, June 26 – Workshops, Talks & Poster Session
Day 2
08:30-09:00
Welcome Refreshments
09:00-12:30
Advanced Structure-Based Design
Protein-Ligand Interaction Analysis / Pharmacophore Modeling / Docking / Protein-Ligand Interaction Fingerprints (PLIF) / Fragment-based Design / Scaffold Replacement
09:00-12:30
Biologics: Protein Alignments, Modeling and Docking
Protein Alignments and Superposition / Loop and Linker Modeling / Homology Modeling / Protein-Protein Docking / Epitope Analysis / Protein Properties / Protein Solubility Prediction / Protein Patches (2D and 3D) / Biologics QSAR/QSPR Modeling
09:00-12:30
Fragment-Based Drug Design: Scaffold Replacement, Fragment Linking, R-Group Exploration and Bioisosteric Replacements
Scaffold Hopping / Fragment Linking / Ligand Growing / R-Group Screening / Bioisosteric Transformations / Pharmacophore Modeling / Fragment Databases
12:30-14:00
Lunch Break
14:00-14:30
Adventures in Large Chemical Space
Hans Purkey, Senior Director & Senior Principal Scientist, Computational Drug Discovery, Genentech
14:30-15:00
Machine Learning Guided AQFEP: A Fast Efficient Absolute Free Energy Perturbation Solution for Virtual Screening 
Andrea Bortolato, Director of Drug Discovery, SandboxAQ
15:00-15:30
Proteins, Partners, Pockets: Drug Discovery Exploration in an Integrated Computational-Experimental Structural Ecosystem 
Seth F. Harris, Director Computational Structural Biology & Distinguished Scientist, Genentech
15:30-16:00
Afternoon Break
16:00-16:30
XForce: The Next Generation Force Field Parameter for All
Xinjun Hou, Senior Scientific Director, Computational Chemistry, Pfizer
16:30-17:00
Advancing Force Field Design and Development at Open Force Field 
Lily Wang, Science Lead, Open Force Field Initiative
17:00-17:30
AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization 
Paul Labute, President and CEO, Chemical Computing Group
18:30-20:30
Opening Reception & Poster Session
21:00
Group Activities (Choice of Montreal Ferris Wheel or Local Brewery Beer Tasting)
THURSDAY, June 27 - Scientific Presentations
Day 3
08:30-09:00
Welcome Refreshments
09:00-09:30
From Water Structure to Pharmacophore Search
Dan McKay, Executive Director, Ventus Therapeutics
09:30-10:00
The Art of Designing Out: Using Structure and Ligand Based Designing Principles to Prioritize Safer Chemotype 
Arijit Basu, Principal Scientist, Takeda
10:00-10:30
MOE Deployment at Gilead & Unraveling of Cryptic Pockets 
Pancham Lal Gupta, Computational Chemist, Gilead Sciences
10:30-11:00
Morning Break
11:00-12:30
Historic Walking Tour
12:30-14:00
Lunch Break
14:00-14:30
Using Generative AI to Design Mini-Therapeutic Proteins Targeting a Heterodimeric Complex without a Solved Structure 
Lindsay Hammack, Senior Scientist, Merck
14:30-15:00
Tuning and Validating Coarse-grained, Monte Carlo Simulations with Commercial Monoclonal Antibodies to Screen for Colloidal Stability 
Joel Janke, Scientist, Biologic Drug Product Development & Manufacturing, Sanofi
15:00-15:30
Antibody Sequence and Structure-Based Workflows for Diversity and Developability Assessments 
Vinodh Kurella, Senior Scientist, Takeda
15:30-16:00
Afternoon Break
16:00-16:30
Dynamic Epitope Analysis of Antiviral mAbs
Kevin Hauser, Senior Scientist I, Computational Structural Biology, Vir Biotechnology, Inc.
16:30-17:00
Computational Models to Predict and Guide Mitigation of Chemical Degradation in Antibodies 
Saeed Izadi, Senior Principal Scientist & Group Leader, Genentech
17:00-17:30
Method for Rapid Virtual Screening of Potential Antibody Binders
Sandeep Kumar, Distinguished Fellow (Executive Director), Head of Computational Protein Design and Modeling, Moderna Inc.
18:30-22:30
Conference Reception and Dinner Cruise
FRIDAY, June 28 - Scientific Presentations
Day 4
08:30-09:00
Welcome Refreshments
09:00-09:30
Discovery of CNS Penetrant Indazole IRAK4 Inhibitors 
Philippe Bolduc, Senior Scientist, Biogen
09:30-10:00
Beyond Ro5 Free Ligand Conformational and Dynamical Determinants of Passive Permeability: Computational and Experimental Synergies 
Amber Y.S. Balazs, Director, US Analytical, Structural, and Chromatography (ASC) Team, Early Oncology Chemistry NMR Specialist, AstraZeneca
10:00-10:30
Understanding the Chameleonicity and Permeability of PROTACs Using Molecular Dynamics Simulations, Markov Models, and Deep Learning
Bryn Taylor, Scientist, In Silico Discovery, Johnson & Johnson Innovative Medicine
10:30-11:00
Morning Break
11:00-11:30
Ternary Structure Modeling With PROTACs and Triaging Them With HDX Data
Usha Viswanathan, Scientist, Johnson & Johnson Innovative Medicine
11:30-12:00
Discovery of Potent, Selective Type III RKIPK1 Inhibitors for the Treatment of Neurodegenerative Disease via SBDD and Library Design 
Zach Brill, Associate Principal Scientist, Merck
12:00-12:30
One Hundred Years 25 Years of Solitude Drug Discovery (from Foundations to Drugs)
José Duca, Global Head of Computer-Aided Drug Discovery, Novartis
12:30-14:00
Closing Lunch

We look forward very much to seeing you in Montreal this coming June!