LightDock is a protein-protein, protein-peptide and protein-DNA docking framework based on the Glowworm Swarm Optimization (GSO) algorithm.

The framework is written in the Python programming language (version >=3.6) and allows the users to incorporate their own scoring function.

The LightDock framework is highly versatile, with many options that can be further developed and optimized by the users:

  • Accepts any user-defined scoring function, including custom ones.
  • Backbone flexibility can be enabled/disabled for receptor and ligand molecules in an independent way.
  • Can use local gradient-free minimization.
  • The simulation can be restrained from the beginning to focus on user-assigned interacting regions, for example, transmembrane domains or highly-variable loops in antibody-antigen systems.
  • Residue restraints in both receptor and ligand partners.
  • Integrative approaches such as membrane docking using coarse-grained information.
  • Protein-protein, protein-peptide and protein-DNA support.
  • Shared-memory (multiprocessing) and distributed-memory (MPI).


LightDock is available under GPLv3 License. If you have any doubt, please don’t hesitate to contact us at

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