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
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
