Filtering Results

Getting the most out of ZINCPharmer

Filtering Results

Postby dkoes » May 27th, 2011, 1:36 pm

Max Hits per Conf
Reduce the number of orientations (resulting from different mappings of query features to ligand features) of the same conformer returned. Highly symmetric queries may result in a combinatorial number of poses, necessitating this filer.

Max Hits per Mol
Limit the number of hits returned of the same molecule (in different conformations or poses). Hits are chosen based on the specified priority sort order.

Max Total Hits
Limit the total number of hits returned. Hits are chosen based on the specified sort order in the results window.

Max RMSD
Screen by the optimal RMSD between the query features and the result molecule.


Molecular Weight
Screen by the molecular weight in Daltons (value includes hydrogens).

RBnds
Screen by the number of rotatable bonds. Rotatable bonds are identified using the SMARTS expression:
Code: Select all
[!$([NH]!@C(=O))&!D1&!$(*#*)]-&!@[!$([NH]!@C(=O))&!D1&!$(*#*)]
dkoes
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