Database Filter

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The Database Filter is designed for on-the-fly filtering of small molecules from the database during docking. Filtering small molecules by heavy atoms, rotatable bonds, molecular weight and formal charge is currently supported. This routine is designed to be modular so that other descriptors can be easily added. The default values are deliberately set to allow most small molecules to pass through. One use of this routine would be to partition a database into subsets such as "0-7 rotbonds" or "300-500 molwt" or "neutral charge". Another use would be to exclude ligands that are too small (<200 amu) or too large (>500 amu) for a particular target. This routine can also be used to filter a database without performing any docking.

Database Filter Parameters

  use_database_filter [no] (yes, no):  #Flag to use the Database Filter
dbfilter_max_heavy_atoms [999] (int): Maximum number of ligand heavy atoms
dbfilter_min_heavy_atoms [0] (int): Minimum number of ligand heavy atoms
dbfilter_max_rot_bonds [999] (int): Maximum number of ligand rotatable bonds
dbfilter_min_rot_bonds [0] (int): Minimum number of ligand rotatable bonds
dbfilter_max_molwt [9999.0] (float): Maximum ligand molecular weight
dbfilter_min_molwt [0.0] (int): Minimum ligand molecular weight
dbfilter_max_formal_charge [10.0] (float): Maximum ligand formal charge
dbfilter_min_formal_charge [-10.0] (float): Minimum ligand formal charge