A macromolecular docking framework
LightDock is a protein-protein, protein-peptide and protein-DNA docking framework based on the Glowworm Swarm Optimization (GSO) algorithm.
The LightDock framework is highly versatile, with many options that can be further developed and optimized by the users: it can accept any user-defined scoring function, can use local gradient-free minimization, the simulation can be restrained from the beginning to focus on user-assigned interacting regions, it supports residue restraints in both receptor and ligand partners.
LightDock protocol and the updates to make use of residue restraints have been published in Oxford Bioinformatics journal. Please cite these references if you use LightDock in your research:
LightDock: a new multi-scale approach to protein–protein docking
Brian Jiménez-García, Jorge Roel-Touris, Miguel Romero-Durana, Miquel Vidal, Daniel Jiménez-González and Juan Fernández-Recio
Bioinformatics, Volume 34, Issue 1, 1 January 2018, Pages 49–55, https://doi.org/10.1093/bioinformatics/btx555
Lightdock software is compatible and it has been tested with the followings OS:
- macOS: El Capitan, Sierra, High Sierra, Mojave, Catalina.
- GNU/Linux: Ubuntu 16+, Debian Stretch+, Scientific Linux 6+, CentOS 6+.
Microsoft Windows is not officially supported, despite many parts of the protocol might be able to run. Please use it at your own risk. If you wish to contribute testing and developing LightDock for Windows, please contact us.
LightDock has the following dependencies:
- NumPy (http://www.numpy.org/)
- Scipy (http://www.scipy.org/)
- Cython (http://cython.org/)
- BioPython (http://biopython.org)
- ProDy (http://prody.csb.pitt.edu/)
- Freesasa (http://freesasa.github.io/)
Optional dependencies are:
- MPI4py (if you plan to use MPI support which is experimental at the moment, http://pythonhosted.org/mpi4py/)
3.1.1. Installing NumPy, Scipy, Cython, Biopython and ProDy
pip3 install numpy, scipy, cython, biopython, pyparsing, prody
3.2. Install LightDock
The fastest way to install LightDock is to use
pip3 install lightdock
For development and extension of the LightDock code, please follow these instructions:
Clone this repository:
git clone https://github.com/lightdock/lightdock.git
4.2. Compile Python C and Cython extensions
Please make sure dependencies are already installed (via pip, package manager, etc.):
There is as bash script to compile all the extensions:
cd lightdock ./setup.sh
4.3. Add Lightdock to your path
Add the following lines to your
~/.bashrc file, don't forget to change
# LightDock export LIGHTDOCK_HOME="/path/to/lightdock" export PATH=$PATH:$LIGHTDOCK_HOME/bin export PYTHONPATH=$PYTHONPATH:$LIGHTDOCK_HOME
Don't forget to apply the changes:
You can run LightDock tests:
cd lightdock nosetests-3.8
The complete documentation about how to run the LightDock protocol and several tutorials and use cases can be found at https://lightdock.org/tutorials.
6. Get Help
LightDock is being actively developed and some issues may arise or you may need extra help to run LightDock. In those cases, there are two main ways to get help:
- Read the FAQ in case your problem is known
- Open a new issue in this repository
- Or write an email to firstname.lastname@example.org
LightDock is available under GPLv3 License. See LICENSE document for more details.
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