The DockThor-VS portal is currently undergoing a service update and is temporarily unavailable.
The maintenance is expected to be completed by Friday, 9 January 2026, after which full access to the portal will be restored. These updates aim to improve system performance, stability, and functionality.
We apologize for any inconvenience this may cause and appreciate your patience.
Guedes, I. A. et al. Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants. Sci Rep 11, 5543 (2021).
Welcome to DockThor
A Free Web Server for Protein-ligand Docking
Protein
Add missing hydrogen atoms, complete side chains, change protonation states. Simple and easy!
Small molecules
Add hydrogen atoms (pH 7), freeze rotatable bonds, get MMFF94S atom types and partial charges. Fast and automatic!
Cofactors
Consider cofactors and structural waters on virtual screening experiments with automatic MMFF94S parametrization.
Redocking
Validate docking protocol with redocking experiments. We provide the RMSD between reference and docked poses.
Blind Docking
Searching for binding sites? Perform blind docking on the entire protein and find cavities!
Virtual Screening
Perform large scale docking experiments exploring multiple binding modes. Dock them all!
Interactive Analyses. Explore docking poses and predict affinity.
Investigate different binding modes and predict binding affinities. Visualize predicted complexes with JSMol.
SDumont Supercomputer. Virtual screening experiments even faster.
Run virtual screening experiments at Santos Dumont supercomputer, located at LNCC, Petrópolis - Brazil.