VirtualScreening

VirtualScreening workflow

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Description	This workflow takes a list of receptor and ligand PDBs from a receptor directory and a ligand directoryrespectively and converts them to Vina input files (PDBQT). Each receptor is paired with a ligand tocreate an N(number of ligands) x M(number of receptors) matrix. Each pair of inputs will pass toVina for docking. Users can choose in the Vina actor to run Vina locally or on the NBCR web server.
Required Software	Kepler 2.4 or above biokepler 1.0 or above MGLTools 1.5.6
Overview	None
Usage	There are two ways to run this workflow. One is through the graphic interface. After the workflow isopened, users can double-click the parameters to change their values and press the play button to start.Another way is to run Kepler via a command line.
Parameters	rd Full path to the directory which contains all the receptors of interest.Receptor and ligand directories should be different. ld Full path to the directory which contains all the ligands of interest.Receptor and ligand directories should be different. od Full path to the directory where all the docking outputs will be stored. mgld Directory where the MGLtools are installed. For example, "/home/users/mgltoos/". center_x The center (x-axis) of the grid box. center_y The center (y-axis) of the grid box. center_z The center (z-axis) of the grid box. size_x The length of the grid box extended from the x-axis center. size_y The length of the grid box extended from the y-axis center size_z The length of the grid box extended from the z-axis center.