Machine-learning methods for ligand-protein molecular docking.

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

https://www.ncbi.nlm.nih.gov/pubmed/34560276

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