Mercurial > repos > marcel > caddsuite_mac10_6
view CADDSuite/galaxyconfigs/tools/TaGRes-train.xml @ 0:8ce0411aaeb3
Uploaded CADDSuite version 0.94
author | marcel |
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date | Sun, 26 Jun 2011 14:01:09 -0400 |
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<!--This is a configuration file for the integration of a CADDSuite tool into Galaxy (http://usegalaxy.org). This file was automatically generated using GalaxyConfigGenerator, so do not bother to make too many manual modifications.--> <tool id="tagres-train" name="TaGRes-train" version="0.94"> <description>Target-specific Grid-Rescoring, training</description> <command interpreter="bash"><![CDATA[../../TaGRes-train #if str( $rec ) != '' and str( $rec ) != 'None' : -rec "$rec" #end if #if str( $rl ) != '' and str( $rl ) != 'None' : -rl "$rl" #end if #if str( $ini ) != '' and str( $ini ) != 'None' : -ini "$ini" #end if #if str( $i ) != '' and str( $i ) != 'None' : -i "$i" #end if #if str( $o ) != '' and str( $o ) != 'None' : -o "$o" #end if #if str( $method ) != '' and str( $method ) != 'None' : -method "$method" #end if #if str( $function ) != '' and str( $function ) != 'None' : -function "$function" #end if #if str( $exp ) != '' and str( $exp ) != 'None' : -exp "$exp" #end if | tail -n 5 ]]></command> <inputs> <param name="rec" label="receptor pdb-file" optional="false" type="data" format="pdb"/> <param name="rl" label="reference-ligand" optional="false" type="data" format="mol2/sdf/drf"/> <param name="ini" label="configuration file" optional="true" type="data" format="ini"/> <param name="i" label="training compound data set" optional="false" type="data" format="mol2/sdf/drf"/> <param name="method" label="rescoring type: 'Rescoring3D' or 'Rescoring4D', or 'Rescoring1D'" optional="false" type="select"> <option value="Rescoring3D">Rescoring3D</option> <option value="Rescoring4D">Rescoring4D</option> <option value="Rescoring1D">Rescoring1D</option> </param> <param name="function" label="scoring function: 'MM' or 'PLP'" optional="true" type="select"> <option value="MM">MM</option> <option value="PLP">PLP</option> </param> <param name="exp" label="property-tag name containing experimentally determined binding-free-energies" optional="false" area="true" type="text" size="1x15" value="binding_free_energy"/> </inputs> <outputs> <data name="o" format="mod"/> </outputs> <help>This tool generates a model for Target-specific Grid-Rescoring (TaGRes). As input we need: * a file containing a protonated protein in pdb-format * a file containing a reference ligand. This reference ligand should be located in the binding pocket. Supported formats are mol2, sdf or drf (DockResultFile, xml-based). * a file containing a training data set, i.e. compounds whose binding-free-energy to the specified target is known and annotated in this file. Those compounds should have been docked into the specified protein. A scoring function is applied and an interaction-grid thereby generated for each input compound. Together with the known binding-free-energy, those grids are used to automatically search for the best linear or non-linear regression model that can approximate the binding-free-energy. After this model has been generated, you can pass it to the tool TaGRes and rescore (different) compounds with it. The output of this TaGRes-train is a file that contains the generated regression model. However, if no model with suitable prediction quality was found, an error will be shown and no model-file will be written.</help> </tool>