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rmsd' matches Every single atom in one conformation Along with the closest atom of a similar aspect type in one other conformation (rmsd' can't be employed directly, mainly because it will not be symmetric)
What does seem sensible discussing are the statistical Qualities in the calculations: e.g. “with the new protonation point out, Vina is much less likely
If You aren't doing redocking, i.e. employing the proper induced in shape condition from the receptor, perhaps the induced in good shape effects are here substantial sufficient to have an impact on the outcome on the docking experiment.
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RMSD values are calculated relative to the top manner and use only movable weighty atoms. Two variants of RMSD metrics are supplied, rmsd/lb (RMSD decreased bound) and rmsd/ub (RMSD upper sure), differing in how the atoms are matched in the distance calculation:
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Awareness is paid to examining the syntactic correctness with the input and reporting glitches for the user inside a lucid fashion.
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