INTERCAAT: identifying interface residues between macromolecules

Bioinformatics. 2022 Jan 3;38(2):554-555. doi: 10.1093/bioinformatics/btab596.


Summary: The Interface Contact definition with Adaptable Atom Types (INTERCAAT) was developed to determine the atomic interactions between molecules that form a known three dimensional structure. First, INTERCAAT creates a Voronoi tessellation where each atom acts as a seed. Interactions are defined by atoms that share a hyperplane and whose distance is less than the sum of each atoms' Van der Waals radii plus the diameter of a solvent molecule. Interacting atoms are then classified and interactions are filtered based on compatibility. INTERCAAT implements an adaptive atom classification method; therefore, it can explore interfaces between a variety macromolecules.

Availability and implementation: Source code is freely available at:

Supplementary information: Supplementary data are available at Bioinformatics online.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Macromolecular Substances
  • Software*
  • Solvents


  • Solvents
  • Macromolecular Substances