YSBL logo Vernalis corporate website rDock home page University of York, Biology Department

Test Data

The test data set contains essential files for rDock.

Each receptor-ligand set contains three files which are receptor (MOL2 file), reference ligand (SD file), and ligand to be docked (SD file). There are two additional file types, '.as' and '.prm', which are for testing the rbdock (docking program) directly without going through the rbcavity (cavity creation program). Hence if the complete molecular docking process (cavity creation + docking) takes place, those two files will be created after cavity creation. The receptor-ligand set names are PDB identifiers so the corresponding protein structure can always be found in the PDB database. The test data sets are to make sure the program functions properly after the user has installed it.

This is the currently available test data for download.