The FITTED Program

Flexibility Induced Through T argeted Evolutionary Description

FITTED is based on a genetic algorithm (GA) with an emphasis on speed. This fully automated 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 or particle water (NEW) molecules
  • Side-chain protein flexibility
  • Highly predictive scoring function (RankScore 5)
  • Covalent inhibitor docking (Fully automated, Virtual Screening compatible)
  • Hybrid Matching algorithm / Genetic algorithm
  • Pharmacophore oriented docking
  • Validated in pose prediction and virtual screening

The various developments have been summarized in the following account:

  • Moitessier N., Pottel J., Therrien E., Englebienne P., Liu Z., Tomberg A., Corbeil C.R. Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods Accounts of Chemical Research (2016), 49 (9), 1646-1657 link

  • More product information available in related scientific publications

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