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 Raul Alvarez at .
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
Amber Y.S. Balazs, Director, US Analytical, Structural, and Chromatography (ASC) Team, Early Oncology Chemistry NMR Specialist,
Discovery of CNS Penetrant Indazole IRAK4 Inhibitors
Philippe Bolduc, Senior Scientist,Biogen
Philippe Bolduc, Senior Scientist,
Machine Learning Guided AQFEP: A Fast Efficient Absolute Free Energy Perturbation Solution for Virtual Screening
Andrea Bortolato, Director of Drug Discovery,SandboxAQ
Andrea Bortolato, Director of Drug Discovery,
MOE Deployment at Gilead & Unraveling of Cryptic Pockets
Pancham Lal Gupta, Computational Chemist,Gilead Sciences
Pancham Lal Gupta, Computational Chemist,
Dynamic Epitope Analysis of Antiviral mAbs
Kevin Hauser, Senior Scientist I, Computational Structural Biology,Vir Biotechnology, Inc.
Kevin Hauser, Senior Scientist I, Computational Structural Biology,
Computational Exploration of Structural Attributes Influencing Chemical Degradation in Antibodies
Saeed Izadi, Senior Principal Scientist & Group Leader,Genentech
Saeed Izadi, Senior Principal Scientist & Group Leader,
Presentation Title to Be Announced
Sandeep Kumar, Distinguished Fellow (Executive Director), Head of Computational Protein Design and Modeling,Moderna Inc.
Sandeep Kumar, Distinguished Fellow (Executive Director), Head of Computational Protein Design and Modeling,
From Water Structure to Pharmacophore Search
Dan McKay, Executive Director,Ventus Therapeutics
Dan McKay, Executive Director,
Presentation Title to Be Announced
Hans Purkey, Senior Director & Senior Principal Scientist, Computational Drug Discovery,Genentech
Hans Purkey, Senior Director & Senior Principal Scientist, Computational Drug Discovery,
Presentation Title to Be Announced
Usha Viswanathan, Scientist,Janssen
Usha Viswanathan, Scientist,
Advancing force field design and development at Open Force Field
Lily Wang, Science Lead,Open Force Field Initiative
Lily Wang, Science Lead,
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
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
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
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
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
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
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
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
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
Scaffold Hopping / Fragment Linking / Ligand Growing / R-Group Screening / Bioisosteric Transformations / Pharmacophore Modeling / Fragment Databases
12:30-14:00
Lunch Break
14:00-17:30
Scientific Presentations
18:30-20:30
Opening Reception & Poster Session
21:00
Group Activity (Montreal Ferris Wheel or
Local Brewery Beer Tasting)
THURSDAY, June 27 - Scientific Presentations
DAY 3
08:30-11:00
Scientific Presentations
11:00-12:30
Historic Walking Tour
12:30-14:00
Lunch Break
14:00-17:30
Scientific Presentations
18:30-22:30
Reception and Conference Dinner
FRIDAY, June 28 - Scientific Presentations
DAY 4
08:30-12:30
Scientific Presentations
12:30-14:00
Closing Lunch
We look forward very much to seeing you in Montreal this coming June!