Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study

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Document type:: Zeitschriftenaufsatz
Author(s):: Siddiqui, Gohar Ali ; Stebani, Julia A. ; Wragg, Darren ; Koutsourelakis, Phaedon-Stelios ; Casini, Angela ; Gagliardi, Alessio
Title:: Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study
Keywords:: Research Article ; Research Articles ; collective variables ; machine learning ; metadynamics ; metallodrugs ; G-quadruplexes
Journal title:: Chemistry - A European Journal
Year:: 2023
Journal volume:: 29
Journal issue:: 62
Fulltext / DOI:: doi:10.1002/chem.202302375
E-ISSN:: 0947-6539 ; 1521-3765
Date of publication:: 28.09.2023
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