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Journal Articles Drug Discovery Today Year : 2021

Machine-learning methods for ligand–protein molecular docking

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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.

Dates and versions

hal-03352012 , version 1 (22-09-2021)

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Kevin Crampon, Alexis Giorkallos, Myrtille Deldossi, Stéphanie Baud, Luiz Angelo Steffenel. Machine-learning methods for ligand–protein molecular docking. Drug Discovery Today, 2021, ⟨10.1016/j.drudis.2021.09.007⟩. ⟨hal-03352012⟩
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