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FITTED Suite

Publisher: OneAngstrom

Updated: June 07, 2021


Latest versions

Windows: 1.5.4 on SAMSON 1.0.0

Linux: 1.5.3 on SAMSON 1.0.0

Mac: 1.5.3 on SAMSON 1.0.0

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The reference price is the one in euros.

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FITTED Suite

Publisher: OneAngstrom

Updated: June 07, 2021


Latest versions:

- Windows: 1.5.4 on SAMSON 1.0.0

- Linux: 1.5.3 on SAMSON 1.0.0

- Mac: 1.5.3 on SAMSON 1.0.0

Perform covalent and non-covalent protein-ligand docking with the FITTED Suite by Molecular Forecaster

The FITTED Suite SAMSON Extension was done in partnership with Molecular Forecaster and wraps their FITTED Docking software including the associated tools (CONVERT, SMART, PREPARE, PROCESS).

FITTED - Flexibility Induced Through Targeted Evolutionary Description

This fully automated docking software is unique in that it intelligently recognizes the flexibility of macromolecules, the presence of bridging "displaceable" water molecules, covalent functional groups, and proton shifts upon metal coordination. FITTED is based on a genetic algorithm (GA) with an emphasis on balancing speed and accuracy.

  • Excellent scoring functions and accuracy (see third-party studies)
  • Metalloenzymes, kinases, nucleic acids, NHRs, GPCRS, ...

The FITTED Suite SAMSON Extension automates the protein-ligand docking by using the following accessory programs by Molecular Forecaster:

  • PREPARE (Protein Rotamers Evaluation and Protonation based on Accurate Residue Energy) automates protein preparation by cleaning up frequent liabilities, by optimizing various physicochemical properties, and by orienting water molecules.
  • PROCESS (Protein Conformational Ensemble System Setup) generates modified protein files for their use with FITTED.
  • SMART (Small Molecule Atom-typing and Rotatable Torsion assignment) characterizes small molecules for their use with FITTED and IMPACTS.
  • CONVERT (Conformational Optimization of Necessary Virtual Enantiomers, Rotamers and Tautomers) transforms 2D small molecules into accurate 3D representations.

Documentation

Tutorial: Covalent and non-covalent protein-ligand docking with the Fitted Suite by Molecular Forecaster

Citation

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

FITTED Suite is an extension for SAMSON,
the integrated platform for molecular design.

To use FITTED Suite:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.