Reason(s) for the difference in RMSD of the Docked Structure and Co-crystal?

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Ayaz Anwar

To name a few:

how the system has been prepared,

flexibility/rotatability in protein and ligand structure,

ligand size (IMO),

parameters that you defined,

the software your used,

how exhaustive the search was performed.

Oluwaseun Olanike Ajayi

Ayaz Anwar Thank you for your contribution. Precise and great!

All noted.

Thanks.