Programme
Wednesday December 10th
| 10:00 - 12:00 |
AG de la SFCi |
| 12:00 - 13:00 |
Welcome |
| 13:00 - 13:15 |
Opening |
| Session 1 - Chemical space |
| 13:15 - 14:00 |
KEYNOTE 1 - "When in silico science meets medicinal chemistry" - Christophe Boldron |
| 14:00 - 14:15 |
OC1 - Spherical GTM: A New Proposition for Visualization of Chemical Data - Farah Asgarkhanova |
| 14:15 - 14:30 |
OC2 - At the center of the drug discovery universe, the drug discovery software ANDROMEDA illuminates collaborative research - Corentin Bedart |
| 14:30 - 14:45 |
OC3 - Deterministic and Generative Approaches to Reverse-Engineering Molecular Fingerprints - Philippe Meyer |
| 14:45 - 15:00 |
OC4 - Agentic Chemography: AI-Driven Exploration and Optimization of Ultra-Large Chemical Spaces - Alexey Orlov |
| 15:00 - 15:15 |
OC5 - Code2Smell: modeling olfactory perception through a bio-inspired model - Jeremie Topin |
| Session 2 - AI driven molecular generation |
| 15:15 - 16:00 |
KEYNOTE 2 - Miriam Lopez Ramos "AI applications in cheminformatics and drug discovery in the pharmaceutical industry" |
| 16:00 - 17:00 |
Coffee break & Poster Session |
| 17:00 - 17:15 |
OC6 - SPGrad: an explainability algorithm for GNNs based on chemical features learning - Mariana Brito Azevedo |
| 17:15 - 17:30 |
OC7 - EvoMol: De novo generation of realistic molecules with an evolutionary algorithm - Benoit Da Mota |
| 17:30 - 17:45 |
OC8 - Inference of molecular participation in active transport mechanisms - Guillaume Gricourt |
| 17:45 - 18:00 |
OC9 - ePocket: 3D small molecule generative model conditioned on protein pockets: Evotec's development strategy - Octavio Martinez |
| 18:00-18:15 |
Schrodinger contributed talk |
| Session 3 - Structure-based drug design |
| 18h15 - 18:30 |
OC10 - Characterization of neoepitopes by structural bioinformatics and pharmacophore studies - Camille Depenveiller |
| 18:30 - 18:45 |
OC11 - Toward improved treatment of cystic fibrosis via integrated structural bioinformatics and AI approaches - Ahmad Elbahnsi |
| 18:45 - 19:00 |
OC12 - Expanding the bitter taste chemical space: structure-based virtual screening of TAS2R14 as a case study - Damien Geslin |
| 19:00 - 20:00 |
Poster session |
| 20:30 |
Social event - Restaurant L'Escarmouche, 40 Rue de la Montagne Ste Geneviève, 75005 Paris |
Thursday December 11th
| Session 3 - Structure-based drug design (continued) |
| 9:00-9:45 |
KEYNOTE3 - Krystel El Hage |
| 9h45 : 10:00 |
OC13 - Computational exploration of inhibitor candidates for a membrane transporter mediating antibiotic resensitization - Côme Ghadi |
| 10:00 - 10:15 |
OC14 - Oligourea-based design of Artificial Water Channels - Julie Ledoux |
| 10:15 - 10:30 |
OC15 - Exploration of Multiconformers to Extract Information About Structural Deformation Undergone by a Protein Target: Illustration on the Bcl-xL Target - Leslie Regad |
| 10:30 - 11:00 |
Coffee break & Poster session |
| Session 4 - Chemical reaction synthetisability |
| 11:00 - 11:15 |
OC16 - Reaction condition prediction in CASP: A critical perspective on data and methodology - Matt Ball |
| 11:15 - 11:30 |
OC17 - Combining Bayesian Optimization with Sensitivity Analysis to Discover Productive Reaction Yields - Lise Kastner |
| 11:30 - 11:45 |
OC18 - Toward More Generalizable Reaction Prediction: From USPTO Bias to SMARTS-Based Reasoning - Derin Ozer |
| 11:45 - 12:30 |
KEYNOTE4 - "Artificial Intelligence: The Future for Synthetic Chemistry?" - Alexandre Varnek |
| 12:30 - 13:00 |
Awards and conclusion |
|
Chargement... 
