Description |
This workflow incorporates the experimental status of a compound, i.e. binder or non-binder, the dockingscore of the compound in each receptor ensemble member, and returns the ensemble best able to discriminateknown binders from known non-binders. Two CSV input files are required for this workflow becauseout of the four algorithms used for the statistical calculations, two require nonbonding eventsto be represented as 0 and the other two require them to be represented as 9999999. For more informationabout this workflow, please refer back to "Progress towards automated Kepler scientific workflowsfor computer-aided drug discovery and molecular simulations" section 3.7. |
Required Software |
Kepler 2.4 or above MATLAB R2013b or above MATLAB Parallelizing license (optional) |
Overview |
None |
Usage |
There are two ways to run this workflow. One is through the graphic interface. After the workflow is opened,users can double-click the parameters to change their values and press the play button to start. Another wayis to run Kepler via a command line. |
Parameters |
d This is the directory for the input CSV files and the output files. n Number of ensemble receptor structures. For example, if user wants the best 2ensemble receptor structures out of the 8 structures they used for virtualscreening, they will specify 2. high Name for the CSV file that contains 999999 to represent non-binding events. zero Name for the CSV file that contains 0 to represent non-binding events. |