Filtering Rules: Difference between revisions
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ZINC is loaded from commercial supplier catalogs and annotated databases. | 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 | 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 make-on-demand compounds, we often only load only up to 400 g/mol because we never seem to catch up. | ||
Our | Our rules do change as our thinking evolves, and are always available at [http://filtering.docking.org filtering.docking.org]. | ||
[[Category:ZINC]] | [[Category:ZINC]] | ||
[[Category:Libraries]] | [[Category:Libraries]] | ||
Revision as of 23:29, 8 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 make-on-demand compounds, we often only load only up to 400 g/mol because we never seem to catch up.
Our rules do change as our thinking evolves, and are always available at filtering.docking.org.