Multiple ligands can be docked to a single molecular target simultaneously
Is it true that multiple ligands can be docked to a single molecular target simultaneously?
Yes. Computational methodologies such as multiple ligand simultaneous docking (MLSD) explicitly enable the concurrent docking of several ligands or molecular fragments into a single binding site.
Verdict: SUPPORTED · 2 sources for, 0 against · Last checked
The claim states that multiple ligands can be docked to a single molecular target simultaneously. Papers [0] and [8] directly validate this by introducing and applying multiple ligand simultaneous docking (MLSD) strategies designed to model several ligands or fragments binding at once within a single receptor active site. The remaining papers focus on single-ligand docking, ensemble docking, or multi-target drug design, but do not contradict the possibility of simultaneous docking.
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Li, H. & Li, C. (2010). Multiple ligand simultaneous docking: Orchestrated dancing of ligands in binding sites of protein. doi.org. https://doi.org/10.1002/jcc.21486
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N, J., P, K., J, B., I, P., & T, H. (2026). Quantum-Chemical Multiligand Simultaneous Docking of Three-Membered Rings in the Active Site of Butyrylcholinesterase.. doi.org. https://doi.org/10.3390/cimb48040395
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