Mercurial > repos > bgruening > openbabel
diff search/ob_spectrophore_search.xml @ 0:527ecd2fc500 draft
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author | bgruening |
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date | Thu, 15 Aug 2013 03:25:06 -0400 |
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children | 125da3a296ca |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/search/ob_spectrophore_search.xml Thu Aug 15 03:25:06 2013 -0400 @@ -0,0 +1,88 @@ +<tool id="ctb_spectrophore_search" name="Spectrophores(TM) search:" version="1.0"> + <description>similarity search based on 1D chemical features</description> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + <requirement type="package" version="1.7.1">numpy</requirement> + </requirements> + <command interpreter="python"> + ob_spectrophore_search.py + --target $target + --library $library + --output $outfile + --column $column + </command> + <inputs> + <param name="target" type="data" format="sdf" label="Target molecule in SDF format (it must contain its Spectrophores(TM) stored as meta-data)"/> + <param name="library" type="data" format="tabular" label="Tabular file with pre-computed Spectrophores(TM) in one column"/> + <param name="column" label="Specify the column number containing the Spectrophores(TM) descriptors" type="data_column" data_ref="library" accept_default="true" /> + </inputs> + <outputs> + <data format="tabular" name="outfile"/> + </outputs> + <tests> + <test> + <param name="target" ftype="sdf" value="CID2244_with_spectrophore.sdf"/> + <param name="library" value="lib.tabular" /> + <param name="column" value="8" /> + <output name="outfile" ftype="tabular" file="ob_spectrophore_search.tabular" /> + </test> + </tests> + <help> + +.. class:: infomark + +**What does this tool do?** + +This tool computes the Euclidean distance between the Spectrophores(TM) descriptors of the target to each molecule stored in the library. + +|Spectrophores (TM)| search + |Spectrophores (TM)| is a screening technology by Silicos_ which converts three-dimensional molecular property data into one-dimensional spectra. Typical characteristics that can be converted include electrostatic potentials, molecular shape, lipophilicity, hardness and softness potentials. The computation is independent of the position and orientation of a molecule and allows an easy comparison of |Spectrophores (TM)| of different molecules. + + Molecules with similar three-dimensional properties and shape, and therefore also similar biological activities, always have similar |Spectrophores (TM)|. As a result this technique is a very powerful tool to investigate the similarity of molecules and can be applied as a screening tool for molecular databases, virtual screening, and database characterisations. + +*Advantages:* + +- |Spectrophores (TM)| can realistically compute ligand-protein interactions based on aforementioned molecular descriptors +- |Spectrophores (TM)| can be applied in both a ligand- or target-based setting +- |Spectrophores (TM)| can distinguish, if needed, between the different enantiomers of stereo-selective compounds +- |Spectrophores (TM)| can be computed fast + +.. |Spectrophores (TM)| unicode:: Spectrophores U+2122 + +----- + +.. class:: warningmark + +**Hint** this tool is useful to select compounds with similar chemical features to a target, but accounting for the discovery of diverse scaffolds. This is in contrast to the results expected in a similarity search based on atom connectivity. + +----- + +.. class:: infomark + +**Input** + +The target molecule must be a SD formatted file with the |Spectrophores (TM)| descriptors stored as metadata. Such files can be generated using the *Compute physico-chemical properties* tool. + +----- + +.. class:: infomark + +**Output** + +The library of compounds is a tabular file with one line per compound. One column contains the |Spectrophores (TM)| descriptors. + +----- + +.. class:: infomark + +**Cite** + +N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_ + +Silicos_ - |Spectrophores (TM)| is a registered tool implemented in the open-source OpenBabel. + +.. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf +.. _Silicos: http://openbabel.org/docs/dev/Fingerprints/spectrophore.html + + </help> +</tool>