Fiche publication
Date publication
mars 2024
Journal
Current medicinal chemistry
Auteurs
Membres identifiés du Cancéropôle Est :
Pr BAUD Stéphanie
Tous les auteurs :
Crampon K, Bourrasset C, Baud S, Steffenel LA
Lien Pubmed
Résumé
Drug research is a long process, taking more than 10 years and requiring considerable financial resources. Therefore, researchers and industrials aim to reduce time and cost. Thus, they use computational simulations like molecular docking to explore huge databases of compounds and extract the most promising ones for further tests. Structure-based molecular docking is a complex process mixing surface exploration and energy computation to find the minimal free energy of binding corresponding to the best interaction location.
Mots clés
Artificial Intelligence, Binding site prediction, Deep Learning, Graph Neural Network, Molecular Docking, Protein-Ligand
Référence
Curr Med Chem. 2024 03 11;:
