Filtering Rules: Difference between revisions

Revision as of 21:35, 31 October 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, which are often drugs, metabolites, natural products or other bioactive compounds, we relax these constraints somewhat.

Our exact rules are available at filtering.docking.org.

@@ Line 1: / Line 1: @@
-We have loaded current catalogs from all our
+ZINC is loaded from commercial supplier catalogs and annotated databases.
-[http://blaster.docking.org/zinc/vendor0/ suppliers] up to 400 Daltons. A few selected catalogs, such as natural products and annotated databases, may have been loaded to 500 and even 600 Daltons in some cases.
-Molecules are not loaded if:
-* They do not pass our generous [http://blaster.docking.org/rtfm/filtering_criteria.txt filtering criteria].
+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, which are often drugs, metabolites, natural products or other bioactive compounds, we relax these constraints somewhat.
-* A failure occurs during processing.
-Filtered compounds are now listed on the vendor page, with a justification.
+Our exact rules are available at [http://filtering.docking.org filtering.docking.org].
 [[Category:ZINC]]
 [[Category:Libraries]]

Filtering Rules: Difference between revisions

Revision as of 21:35, 31 October 2011

Navigation menu

Search