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.

To obtain the FITTED Suite

To add this extension to your SAMSON account, you need to obtain a license from Molecular Forecaster.

• If you are in academia, please fill the license agreement, sign it, and return it to license@molecularforecaster.com while mentioning that you want to add the FITTED Suite to your SAMSON. Note that a Professor or group leader must sign the agreement.
• If you are in industry, please fill the inquiry form and you will be contacted by Molecular Forecaster. Make sure to mention that you want to access the FITTED Suite through SAMSON.

Documentation

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

Video tutorial: Protein-ligand docking with the FITTED Suite and the SAMSON molecular design platform.

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