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Machine-learning methods for ligand–protein molecular docking

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.
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https://hal.univ-reims.fr/hal-03352012
Contributor : Luiz Angelo Steffenel Connect in order to contact the contributor
Submitted on : Wednesday, September 22, 2021 - 7:07:45 PM
Last modification on : Friday, April 1, 2022 - 3:53:37 AM

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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, Elsevier, 2021, ⟨10.1016/j.drudis.2021.09.007⟩. ⟨hal-03352012⟩

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