Input & Output Databases
Last updated
Last updated
The input and output ligand database are in the standard VirtualFlow 2.0 format as described .
In VFVS 2.0, the ligands (fourth hierarchical level) in the input databases are stored as plain text files a ready-do-dock format. Currently, The formats of ligands used by VFVS 2.0 for screening include pdbqt, mol2, pdb, smi and sdf.
The output ligand databases of VFLP 2.0 can directly be used by VFVS 2.0 for the virtual screening procedures, provided that VFLP 2.0 was set up to generate the output ligand database in the correct format.
We provide on the VirtualFlow 2.0 the REAL database of Enamine in a ready-to-dock format, ready for direct employment with VFVS 2.0. It contains over 69 billion distinct molecules.
It was prepared with VFLP 2.0, and can be downloaded here on the VirtualFlow 2.0 homepage:
Specific subsets can be easily chosen on the website via an interactive interface.
In VFVS 2.0, the output databases contain for each ligand a tar-archive, which contains all the docking output files for each ligand.