Report:MMS/Viewing Results/Analyzing Results
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Analyzing Results
In the MMS database nothing is possible but structure searching, but in the DWPI and Pharm files, statistical analysis is possible through a number of bibliographic data points. The Imagination Wizard can be helpful in this respect, so that users do not need to learn the particular command required. See the help material for MMS on the Questel website for more information.
Analyzing Results in JChem
Users can analyze the list of enumerations of a selected Markush structure in ChemAxon's JChem by selecting the "Filter" tab in the enumerated structure menu. According to the JChem help guide:[1]
This allows a Chemical Terms filter to be specified that is applied to each enumerated structure. Those enumerated structures that fail the filter are discarded. When a filter is set you may then see fewer structures than you set as the maximum as some may be discarded. To set a Chemical Terms filter double click on the panel and the editor opens. This is the same editor that is used when specifying a Chemical Terms filter for queries, and the filter specified must return a boolean value (true or false). This filter can be useful for filtering out non-drug-like structures or similar purposes. Note that it only applies to Full or Random enumeration as Markush reduction can generate partially enumerated structures for which properties cannot be calculated.
In the "Chemical terms filter" editor, users can select predefined chemical term filters listed under the “Favourites” drop-down menu.
Users can also manually enter their own chemical term expressions into the editor form. Suggested chemical terms will automatically appear as the user types.
After defining the relevant chemical filter, users select "OK" in the editor form to filter the list of enumerations.
Editor's Note:In February 2012, ChemAxon announced that "Instant JChem’s data generation and management capabilities are now fully exposed to the TIBCO Spotfire Analytics Platform," which seems to imply that searchers may now utilize Spotfire analytical features to analyze MMS result sets in Instant JChem.[2]
Sources
- ↑ "Markush Enumeration." ChemAxon website, http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/chemistry_functions/markush_enumeration.html. Accessed June 30, 2011.
- ↑ "TIBCO Spotfire and ChemAxon to Deliver Integrated Solution for Chemical Science Community." February 2012. ChemAxon website, http://www.chemaxon.com/news/tibco-spotfire-and-chemaxon-to-deliver-integrated-solution-for-chemical-science-community/. Accessed February 21, 2012.
