Filtering Rules: Difference between revisions

Revision as of 23:32, 9 December 2011

ZINC is loaded from commercial supplier catalogs and annotated databases.

We only load molecules we feel will be useful for virtual screening.

For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.
For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.
For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.

Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at filtering.docking.org.

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 ZINC is loaded from commercial supplier catalogs and annotated databases.
-We only load molecules we feel will be useful for virtual screening. For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.  For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.  For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.
+We only load molecules we feel will be useful for virtual screening.
+* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.
+* For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.
+* For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.
 Our rules do change as our thinking evolves.  The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].