Machine-learning methods for ligand-protein molecular docking.

Journal: Drug discovery today
Published Date: Sep 21, 2021

Abstract

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.

Authors

  • Kevin Crampon
    Université de Reims Champagne Ardenne, CNRS, MEDyC UMR 7369, 51097 Reims, France; Université de Reims Champagne Ardenne, LICIIS - LRC CEA DIGIT, 51100 Reims, France; Atos SE, Center of Excellence in Advanced Computing, 38130 Echirolles, France.
  • Alexis Giorkallos
    Atos SE, Center of Excellence in Advanced Computing, 38130 Echirolles, France.
  • Myrtille Deldossi
    Atos SE, Center of Excellence in Advanced Computing, 38130 Echirolles, France.
  • Stéphanie Baud
    Université de Reims Champagne Ardenne, CNRS, MEDyC UMR 7369, 51097 Reims, France.
  • Luiz Angelo Steffenel
    Université de Reims Champagne Ardenne, LICIIS - LRC CEA DIGIT, 51100 Reims, France. Electronic address: angelo.steffenel@univ-reims.fr.

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