Protein-Ligand binding affinity prediction using combined molecular dynamics and deep learning approaches
Pierre-Yves Libouban, ICOA (Institut de Chimie Organique et Analytique), Université d’Orléans.

The Design of non-peptide and selective ligands acting as XIAP inhibitors
Marc Ragui, CERMN (Centre d’Études et de Recherche sur le Médicament de Normandie), Université de Caen.

Deeprank-GNN: A Graph Neural Network Framework to Learn Interaction Patterns from Protein-Protein Interfaces
Manon Reau, Utrecht University.

LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
Viet-Khoa Tran-Nguyen, Université de Strasbourg.

Applicability of graph neural networks to predict binding affinities from protein-ligand structures
Mikhail Volkov, Université de Strasbourg.

Identification of New Small Molecules Antiviral Agents as Protein-Protein Inhibitors of the ACE2: Coronavirus Spike Interactions to Prevent the Entry of SARS-CoV-2 to the host Cell
Adnane Aouidate, ICOA (Institut de Chimie Organique et Analytique), Université d’Orléans.

Small-molecule inhibitors of SARS-CoV-2 interfering with Spike / ACE2 interactions
Laurent Chaloin, Université de Montpellier - CNRS (Centre national de la recherche scientifique).

Insights into the human 5-HT4 receptor binding site: exploration of activation conformational changes
Jana Sopkova-de Oliveira Santos, CERMN (Centre d’Études et de Recherche sur le Médicament de Normandie), Université de Caen.

Computational design of enzymes for cell-free biocatalysis
Delphine Dessaux, INSA (Institut national des sciences appliquées) Toulouse.

A Molecular Bio-Assays Simulator to Unravel Predictors Hacking during Optimisation
Nicolas Drizard, IKTOS.

Virtual Screening of Large Scale Libraries Guided with Docking and Deep Learning
Nicolas Drizard, IKTOS.

MCSS-Based Predictions of Binding Mode and Selectivity of Nucleotide Ligands
Roy Gonzalez-Aleman, Université Paris-Saclay - CEA (Commissariat à l’énergie atomique et aux énergies alternatives)- CNRS (Centre national de la recherche scientifique).

Identification of biological targets for argon
Islem Hammami, Université de Caen - CNRS (Centre national de la recherche scientifique) - CEA (Commissariat à l’énergie atomique et aux énergies alternatives).

Design of GPCR agonists by free energy calculations
Nicolas Panel, Uppsala University.

With or without sugar? A search for lectin inhibitors
Jeremy Topin, Université Côte D’Azur.

Evaluation of AutoDock and AutoDock Vina on the CASF-2013 benchmark
Thomas Gaillard, École polytechnique.

Conception of 3D models of reduced models of Tau protein aggregates for conception and synthesis of potential Tau aggregation disruptors
Johanna Giovannini, CERMN (Centre d’Études et de Recherche sur le Médicament de Normandie), Université de Caen.

Study by the DFT of the structural and electronic properties of Isoquercetin
Karoui Samiha

Role of the geometric characteristics on the carbon nanotube conductance: a molecular dynamic simulation study
Alia Mejri, Université de Bourgogne Franche-Comté.

Increasing knowledge of odors and molecular structures linkages of smell compounds by comparing UMAP method to other classification approaches
Marylene Rugard, Université de Paris - Inserm (Institut national de la santé et de la recherche médicale).

• Documents

  • Livret_GGMM_SFCi_2021

• Liens

  • GGMM SFCI Lille