Enhanced Molecular Docking: Novel Algorithm for Identifying Highest Weight k-Cliques in Weighted General and Protein-Ligand Graphs

Kati Rozman,An Ghysels,Bogdan Zavalnij,Tanja Kunej,Urban Bren,Dušanka Janežič,Janez Konc

Journal of Molecular Structure（2024）

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摘要

•Implemented K-CliqueWeight into the ProBiS-Dock algorithm, enhancing its capabilities for molecular docking.•Efficiently identifies the top N weighted k-cliques, addressing challenges in molecular docking and diverse problem domains.•Demonstrated superior performance of K-CliqueWeight, surpassing alternatives by several orders of magnitude.•Accessible to academia for free at http://insilab.org/kcliqueweight, facilitating widespread use.

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关键词

highest weight k-cliques algorithm,weighted graphs,graph coloring,graph theory,molecular docking,ProBiS-Dock algorithm

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