Planning

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

  • 08:30 - 09:15 Welcome

 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
Online user: 6