Thursday, November 21
- 12:00 - 13:15 Welcome
- 13:15 - 13:30 Opening
Session 1: Integrative modeling
- 13:30 - 14:15 Keynote 1 - Marie-Liesse Doublet Abstract
"The tricky question of Material Design in Computational Material Science"
- 14:15 - 14:25 Flash poster presentations (9 x 1 min)
- FP1: E. Guichard; FP2: I. Vetrivel; FP3: M. Simsir; FP4: Y. Karami; FP5: J. Sopkova; FP6: B. Dafniet; FP7: M. Rugard; FP8: C. Jacquemard; FP9: E. Goldwaser
- 14:25 - 15:25 Young researchers oral communications (4 x 15 min)
- 14:25 - 14:40 OC1: G. Postic
« MS2MODELS: probing protein interaction networks by MS-based proteomicsand structural data integration »
- 14:40 - 14:55 OC2: F. Lunghini
« Predictive QSAR models to screen potential hazardous chemicals under REACH and applicability within the industrial context »
- 14:55 - 15:10 OC3: D. Rinaldo
« Accelerating Drug Discovery with Advanced Computational Modeling and Deep Learning »
- 15:10-15:25 OC4: S. Bourg
« Chemoinformatic Python tools used in French academic laboratories »
- 15:25 - 15:35 Flash poster presentations (9 x 1 min)
- 15:35 - 16:00 Coffee break
Session 2: Data driven drug discovery
- 16:00 - 16:45 Keynote 2 - Jan Wenzel Abstract
"Predictive Deep Neural Network Models for ADME-Tox Properties: Learning from Large and Small Data Sets"
- 16:45 - 17:45 Young researchers oral communications (4 x 15 min)
- 16:45 - 17h:00 OC5: Q. Perron
« Deep Learning applied to ligand-based de novo design: a real-life lead optimization case study »
- 17:00 - 17:15 OC6: N. Mele
« Exploring the flexibility of Pin1 peptidyl-prolyl isomerase using molecular dynamics simulations »
- 17:15 - 17:30 OC7: M. Langevin
« Generative Artificial Intelligence in the context of drug discovery »
- 17:30 - 17:45 OC8: C. Bouysset
« Decoding sweet taste from chemical structures »
- 17:45 - 17:55 Flash poster presentations (9 x 1 min)
Vendredi 22 novembre
Session 2 (continuation):
- 09:15 - 09:45 Young researchers oral communications (2 x 15 min)
- 09:15 - 09:30 OC9: N. Tripathi
« Active or Inactive Human Granzyme B ? Insights through Molecular Dynamics Simulations »
- 09:30 - 09:45 OC10: L. David
« Identification of Compounds Interfering with HTS Assay Technologies »
Session 3: Current topics in chemoinformatics
- 09:45 - 10:30 Keynote 3 - Esther Kellenberger Abstract
"A study of fragment binding mode. From experimental data analysis to prediction using docking"
- 10:30 - 11:00 Young researchers oral communications (2 x 15 min)
- 10:30 - 10:45 OC11: M. Réau
« Hits discovery on the Androgen receptor: in silico approaches to identify agonist compounds »
- 10:45 - 11:00 OC12: C. Bournez
« Fragment linking combined to graph-based approach in the discovery of novel kinase inhibitors »
- 11:00 - 11:30 Coffee break
- 11:30 - 12:15 Young researchers oral communications (3 x 15 min)
- 11:30 - 11:45 OC13: S. Thirumaran
« Combining structure-based and ligand-based approaches for the design of new MTDLs with potential interest for Alzheimer's disease »
- 11:45 - 12:00 OC14: A. Garon
« New Hierarchical Graph Representation of Pharmacophore Models Extracted from Molecular Dynamics Simulations »
- 12:00 - 12:15 OC15: I. Casciuc
« Pharmacological profiling with universal Generative Topographic Maps »
- 12:15 - 13:00 Awards and conclusion
- 13:00 - 14:00 Lunch
- 14:00 - 16:00 General meeting SFCi and general meeting GDR
