- The lowest-energy binding modes of the ligand for each scoring function (Vina, Vinardo, and AutoDock4) and the corresponding receptor conformations as PDB files
- The representatives of the largest clusters of ligand conformations and the corresponding receptor conformations as PDB files
- A text file containing the energy values for the above results (dincresults.txt)
- An interactive visualization for each result using the JSMol Viewer
If you need so, DINC-COVID can perform the following operations on the ligand you provide.
- remove lone pairs
- add polar hydrogens and remove non-polar hydrogens
- add Gasteiger charges