Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands

Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands

Abstract Protein-ligand docking is a computational method routinely used in many structural biology applications. It usually involves one receptor and one ligand. The docking of multiple ligands, however, can be important in several situations, such as the study of synergistic effects, substrate and...

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Bibliographic Details
Main Authors: Radek Halfar, Jiří Damborský, Sérgio M. Marques, Jan Martinovič
Format: Article
Language:English
Published: BMC 2025-04-01
Series:Journal of Cheminformatics
Subjects:
Multiple-ligand
Molecular docking
AutoDock Vina
Fragment-based drug design
Substrate inhibition
Competitive binding
Online Access:https://doi.org/10.1186/s13321-025-01005-4
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https://doi.org/10.1186/s13321-025-01005-4

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