Downloads

Note

Simple CaverDock analyses can be calculated also using the user-friendly web interface Caver Web.

v2.0

Apptainer/Singularity image

  • Will be added soon

Binaries

Release notes

  • added functionality to calculate improved upper-bound trajectory with RRT (using --refine_with_rrt and --rrt_activation command line options)

v1.2

Apptainer/Singularity image

Binaries

User guide

Utilities

Release notes

  • added new Python binding API pyCaverDock

  • deprecated receptor flexibility as the script is not compatible with newer MGLTools

  • replaced generate report script with versatile pyCaverDock API

  • added functionality to printout interacting protein residues (using --dump_energies command line option)

Additional materials

  • Poster presented at the 25th Annual International Conference on Intelligent Systems for Molecular Biology (ISMB) and 16th European Conference on Computational Biology (ECCB) 2017

Release archive

v1.1

Binaries: Debian 10, Debian 11, Fedora 35, Fedora 36, Fedora 37, RHEL/CentOS 7, RHEL/CentOS/Rocky 8, RHEL/CentOS/Rocky 9, Ubuntu 18.04, Ubuntu 20.04, Ubuntu 22.04
Apptainer/Singularity images: Standard, Standard with support for receptor flexibility
User guide: PDF
Release notes:

  • significantly improved heuristic for upper-bound computation (CaverDock generates smoother energetic profiles), improved objective function

  • multiple upper-bound trajectories (differing at the beginning or the end of the tunnel) are computed and saved

  • script for automatic adding of flexible residues

  • pattern restraint can be applied to selected ligand atoms only (usable for docking with a partially set position)

  • user can control how similar is the initial snapshot to the dock_like conformation

  • CaverDock reports its execution settings (for better reproducibility of experiments)

  • improved parallel scaling of upper-bound computation

v1.01

Binaries: Ubuntu 14.04, Ubuntu 16.04
User guide: PDF
Release notes:

  • bugfix in upper-bound trajectory computation (the bug has sometimes caused premature end of backtracking and worse upper-bound trajectories)

  • CaverDock finishes with exit codes 0 (all OK), 1 (wrong input), 2 (cannot compute trajectories) and 3 (cannot compute upper-bound trajectory)

v1.0

Binaries: Ubuntu 16.04
User guide: PDF
Release notes:

  • the first version of CaverDock