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. | Principle: 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 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 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 | * For make-on-demand compounds, we may only load only up to 400 g/mol. | ||
* Some make-on-demand and agent catalogs are incompletely loaded, deliberately. We need to upgrade our hardware and software first. | |||
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]. | 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]. | ||
Revision as of 01:33, 23 February 2012
ZINC is loaded from commercial supplier catalogs and annotated databases.
Principle: 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 may only load only up to 400 g/mol.
- Some make-on-demand and agent catalogs are incompletely loaded, deliberately. We need to upgrade our hardware and software first.
Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at filtering.docking.org.