The FITTED Program

Flexibility Induced Through Targeted Evolutionary Description

FITTED aims at improving the accuracy of existing molecule docking software program. It uses a more accurate protein models and is based on a pharmacophore-oriented docking method combined with a genetic algorithm (GA) based docking approach. The later takes advantage of more than one structure to dock compounds in virtually flexible proteins. A library of experimentally observed protein conformations is used and composite structures are created in order to model the protein flexibility and to explore a wide region of conformational space. The proteins, ligands and potential bridging water molecules are described as genes and a mixed Lamarckian/Darwinian evolution optimizes the whole complex. This docking software is unique in that it can deal with both the flexibility of macromolecules and the presence of bridging “displaceable” water molecules.

  • Better accuracy with zinc metalloenzymes (NEW)
  • Displaceable water molecules
  • Explicit water molecules
  • Side-chain protein flexibility
  • Highly predictive scoring function (RankScore 5) (constantly improved)
  • Covalent inhibitor docking (Fully automated, Virtual Screening compatible)
  • Hybrid Matching algorithm / Genetic algorithm
  • Pharmacophore oriented docking
  • Validated in pose prediction and virtual screening

More details about the FITTED program can be found in the references and related scientific articles.