Machine-learning methods for ligand-protein molecular docking.
Fiche publication
Date publication
janvier 2022
Journal
Drug discovery today
Auteurs
Membres identifiés du Cancéropôle Est :
Pr BAUD Stéphanie
Tous les auteurs :
Crampon K, Giorkallos A, Deldossi M, Baud S, Steffenel LA
Lien Pubmed
Résumé
Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains use AI, including molecular simulation for drug discovery. In this review, we provide an overview of ligand-protein molecular docking and how machine learning (ML), especially deep learning (DL), a subset of ML, is transforming the field by tackling the associated challenges.
Mots clés
Data representation, Deep learning, Machine learning, Molecular docking, Sampling, Scoring
Référence
Drug Discov Today. 2022 01;27(1):151-164