The datasets deposited here are related to the tinyIFD publication submitted to JCIM. It contains the clean PDB files of template receptors, both apo and holo forms. Also included are the target ligand (to be docked to a template receptor). The files are organized in such way that it can be directly placed at the root of the tinyIFD workflow. The main dataset is similar to Schrodinger's IFD-MD dataset and contains 369 cross-docking cases, while the Mpro dataset contains 35 cross-docking cases.