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In collaboration with the group of Prof. Nicolas Moitessier at McGill University, we have developed a platform - FORECASTER - that includes our unique and highly accurate programs for drug discovery and process chemistry:

1.    FITTED, a docking program
2.    PREPARE, PROCESS and SMART, programs that can prepare protein and ligand files automatically
3.    CONVERT, a program that converts 2D molecules to energy-minimized 3D molecules (adds hydrogens, generates tautomers and protomers)
4.    RESHAPES, a program for 3D pharmacophore search
5.    SELECT, a program that computes compound similarity, extracts focused highly diverse libraries or identifies analogues
6.    REDUCE, a program that filters using descriptors and functional groups
7.    REACT, a program that performs combinatorial chemistry in silico from user-defined chemical schemes
8.    FIndERS, a substructure search program
9.    IMPACTS, a sites of metabolism prediction program (CYP 450) NEW!
10.    ACE, a program that predicts the stereochemical outcome of reactions

 

NEW!!

Access to the Forecaster platform is now available via a web server. Information available in the Demo section
.

 


 
FITTED Suite 3.6

NEW Update available FITTED Suite 3.6

Download the new version here.

 
FITTED-Suite 3.5

The FITTED Suite 3.5 is now available for download.

New license file is required, for this new version. Please refer to the User Guide for more informations.

Overview:

FITTED is a suite of programs to dock flexible ligands into flexible proteins. This software relies on a genetic algorithm to account for flexibility of the two molecules and location of water molecules, and on a novel application of a switching function to retain or displace water molecules and to form potential covalent bonds (covalent docking) with the protein side-chains.

 

The Suite includes many new features and implementations:

  • FITTED is a suite of programs (FITTED, PREPARE, ProCESS and SMART)
  • JAVA GUI for easy keyword file editing and docking
  • Fully automated and flexible protein docking program
  • Automated covalent docking
  • Automatic protein preparation from pdb to mol2
  • Multi-mol2 support for docking and ligand processing
  • Uses an evolutionary algorithm
  • Semi-flexible protein docking with flexible waters
  • Has the ability to consider water molecules displaceable
  • Keyword files are simpler than ever
  • Support for Windows, Linux 32 and 64 bits, Mac OSX.


Major changes and new usage

FITTED 3.1:

  • New Scoring Function RankScore5 (best for virtual scoring)
  • Improved matching algorithm for better initial populaiton
  • Faster code execution for quicker docking runs
  • Support for multi-mol2 file for docking multiple molecules
  • Different docking modes available: Dock, SAR, and Local

 PREPARE 2.0:

  • New program PREPARE for easy preparation of pdb structure
  • Adds hydrogens
  • Optimizes tautomers and water molecules
  • Generates protonation states
  • Reconstructs missing side chains using a conformational library
  • Superposes and makes protein structures similar for fexible protein docking

SMART 3.0:

  • Keywork file is now required
  • Reads mol2 and sdf (3D format) as single or multi mol files
  • Outputs mol2 as single or multi mol files
  • Assigns partial charges using either MMFF or DGH (Electronegativity equalization-derived) models
  • Assigns descriptors for filtering via bit strings


ProCESS 3.1:

  • Improvement of compatibility with protein structures
  • Improved interaction site definition
  • More co-factors are recognized.
 

Validation:

Successful and accurate docking of various enzyme inhibitors (i.e., HIV-1 protease, trypsin, MMPs, mannosidase, kinases), receptor agonists and antagonists (glutamate receptor) and virtual screening of enzyme inhibitors (i.e., CDK2, thymidine kinase, HCV polymerase) receptor agonists and antagonists (estrogen receptor).

Read more about FITTED

 


 

 

Polls

Which platform do you run FITTED?
 

Random FAQ

FAQs

Front-end.jar error under Linux

When starting the Front-end.jar java gui under Linux, you could obtain the following error:

 Exception in thread "AWT-EventQueue-0" 

 java.lang.UnsupportedOperationException: Desktop API is not supported on the current platform

 

Solution:

You need to install the latest version of Java's openJDK.


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