Nous sommes heureux d'annoncer que la prochaine UGM et conférence européenne de CCG aura lieu du 21 au 24 mai à Lyon, en France. Il s'agit d'un événement de 4 jours, incluant des ateliers, des présentations scientifiques et une séance d'affiches scientifiques ainsi que des activités sociales comprenant des réceptions et un dîner de conférence. 2024 marque le 30e anniversaire de Chemical Computing Group. Rejoignez-nous pour célébrer cette occasion spéciale!

Si vous souhaitez faire une présentation scientifique à la conférence, veuillez contacter Steve Maginn à .

MARDI mai 21 - Ateliers
Jour 1
11h30
Registration Opens (Check-in/Badge pick-up)
12h30-13h30
Buffet Lunch
13h30-16h30
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
13h30-16h30
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
MERCREDI mai 22 - Ateliers & séance d'affiches
Jour 2
08h30-09h00
Welcome Refreshments
09h00-12h00
Advanced Structure-Based Design
Protein-Ligand Interaction Analysis / Pharmacophore Modeling / Docking / Protein-Ligand Interaction Fingerprints (PLIF) / Fragment-based Design / Scaffold Replacement
09h00-12h00
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
12h00-13h30
Lunch Break
13h30-16h30
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
13h30-16h30
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
18h30-20h30
Opening Reception & Poster Session
20h45-22h15
Optional Walking Tour of Lyon
JEUDI mai 23 - Présentations scientifiques
Jour 3
08h30-08h55
Welcome Refreshments
08h55-09h00
Opening Remarks
09h00-09h30
Exploring Multiple Approaches for Predicting Permeability of Cyclic Peptides
Claudia Beato, Principal Scientist, Evotec (Verona)
09h30-10h00
Predicting Post-Translational Modifications through Structural In Silico Analysis
Elizabeth Rodriguez, Principal Scientist, UCB
10h00-10h30
Design of Site-Specific Antibody-Drug Conjugates through Computational Modelling
Elena de Orbe Izquierdo, Senior Scientist, AstraZeneca
10h30-11h00
Morning Break
11h00-11h30
Cryo-EM Illuminates Modern Drug Discovery: Unveiling the Molecular Landscape Where Other Methods Fall Short
Alexey Rak, Head of Bio Structure and Biophysics at Integrated Drug Discovery, Sanofi R&D (Vitry)
11h30-12h00
Towards Machine Learning Approaches for Predicting Chemical Liability
Dilyana Dimova, Senior Data Scientist, Sanofi
12h00-12h30
A Machine Learning Approach to Improving Antibody Developability
Paul MacDonald, Investigator, GSK
12h30-14h00
Lunch Break
14h00-14h30
Enhancing the Potency and Stability of TCR-based Therapeutics through in silico Engineering
Tom Dixon, Senior Computational Structural Biologist, Etcembly Ltd.
14h30-15h00
An All-inclusive Package for ADMET and Off-target Machine Learning
Anke Hackl, Data Computation Platform Lead, Bayer Pharma AG
15h00-15h30
Extending & Testing Poisson-Boltzmann Electrostatics with MOE
Nicolas Foloppe, Principal Scientist, Vernalis
15h30-16h00
Afternoon Break
16h00-16h30
The Open Force Field Initiative: An Update on Our Progress and Plans
David Mobley, Professor, Pharmaceutical Sciences and Chemistry, University of California, Irvine
16h30-17h00
AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization
Paul Labute, President and CEO, Chemical Computing Group
18h30-22h00
Drinks Reception and Conference Dinner Cruise on the Rhône and Saône Rivers
VENDREDI mai 24 - Présentations scientifiques
Jour 4
08h30-09h00
Welcome Refreshments
09h00-09h30
Generative AI and Drug Design - Hallucinations and Reality
Richard Cooper, Head of Methods Development and Machine Learning, Oxford Drug Design
09h30-10h00
Quantum Chemistry Calculations of Nitrosamine Activation and Deactivation Pathways for Carcinogenicity Risk Assessment
Andreas Göller, Principal Scientist and Bayer Senior Science Fellow, Bayer Pharma AG
10h00-10h30
Deep Dive into Molecular Interactions: When Do They Translate into Measured in Vitro Binding/Activity?
Anna Karawajczyk, Director of Computational Chemistry, Selvita S.A.
10h30-11h00
Morning Break
11h00-11h30
Application of Absolute Binding Free Energy Calculations to Predict the Binding Modes and Affinities of Protein–Protein Inhibitors
Léa El Khoury, Group Leader, Computational Chemistry, Qubit Pharmaceuticals
11h30-12h00
Modelling Protoporphyrinogen Oxidase
Michael Charlton, Fellow, Computational Chemistry, MoA Technology Ltd
12h00-12h30
Probing the Psychedelic Structure-Activity Space
Chris Williams, Principal Scientist, Chemical Computing Group
12h30-14h00
Lunch Break
14h00-14h30
Biasing the Unbiased
Didier Roche, Chief Scientific Officer, Edelris
14h30-15h00
The Role of QM/MM MD Simulations in Revealing the Complexity of Chito-triosidase-1, Its Mode of Action and Inhibition by OATD-01
Mariusz Milewski, Cheminformatician, Molecure S.A.
15h00-15h30
Fun with Functional Groups
Peter Ertl, Leading Scientist, Novartis
15h30-15h40
Closing Remarks
15h40-17h00
Closing Reception

La soumission d’affiches scientifiques est maintenant terminée.