Machine-learning methods for ligand-protein molecular docking.

By Kevin Crampon, Alexis Giorkallos, Myrtille Deldossi, S. Baud, Luiz Angelo Steffenel. Drug Discovery Today, 2021

296 citations recorded by the source corpus.

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.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/790e0a160fff355ce2fbb51beb4362dfcc58a830