The following software components are available for use on the DrugFinder service. These programs were developed at InhibOx. All these programs are installed and configured for use on our computer clusters for parallelized high-throughput processing.
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DOx is InhibOx's in-house molecular docking tool. The current version of DOx includes functionality for the use of two empirical scoring functions.
DOx is primarily a high-throuput screening tool for the evaluation of databases of rigid conformational databases against an user-defined protein docking site. DOx uses a hybrid genetic algorithm based search method to perform a off-grid search of the entire docking site. |
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ROx is InhibOx's in-house tool for molecule shape comparison and alignment. ROx is primarily a high-throughput tool for the rapid alignment and shape comparison of rigid conformation databases against a user-defined query molecule. |
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FOx is a rapid filtering tool for the screening or large databases against the shape or charge distribution of a given query molecule. Two options are currently available with Mol Filter for the filtering of molecules: Radial Distribution Filter (RDF) based or Charge Distribution Filter (CDF) based. FOx can filter a database of around 1M compounds within a single day on InhibOx's computer cluster. |
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DOxL
is a simpler version of DOx which could be used to optimize the pose of molecules within a predefined sub-region of the docking site. DOxL is particularly useful for evaluating shape fitted and filtered molecules in a pre-defined region of the protein surface. |
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CSPACE
is InhibOx's database of approximately 4.5 million commercially available compounds, canonically standardized and updated on a continuous basis. At the higher service levels it is also possible to include a user’s proprietary compounds. When using these sources of compounds as input, a major advantage is that access to material for testing is efficient in both time and cost. |
The following commercial software is used by the database and for output generation:
