The FORECASTER platform will be launched at the 239th American Chemical Society National Exposition in San Francisco, 21-25 March 2010.Come and visit us at booth #1004 (Molecular Forecaster)for a live demo and more information. The website will be updated in the following weeks.
FORECASTER
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. SELECT, a program that computes compound similarity, extracts focused highly diverse libraries of identifies analogues 4. FILTER, a program that filters using descriptors and functionnal groups 5. REACTOR, a program that performs combinatorial chemistry in silico from user-defined chemical schemes 6. ACE, a program that predicts the stereochemical outcome of reactions
Release of Fitted 2.6.1
Welcome to the Official website of FITTED, the docking program developped at McGill University by Professor Nicolas Moitessier and his research group.
You can download Fitted 2.6.1! Now available for download
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 with the protein side-chains.
FITTED features:
FITTED is a suite of programs (FITTED, ProCESS and SMART)
Fully automated and flexible docking program
Uses an evolutionary algorithm
Semi-flexible protein docking with flexible waters
Has the ability to consider water molecules displaceable
Different docking modes available: Dock, Filter, SAR, VS and Score
Runs on Linux, Mac and Windows®
Accuracy and speed
Validation:
Successful and accurate docking of various enzyme inhibitors (i.e., HIV-1 protease, trypsin, MMPs, mannosidase), 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
What does the three terms 'Energy', 'Score' and 'mscore' mean?
Solution:
Score stands for RankScore (this should be the value considered for evaluation), Mscore for MatchScore and the energy is purely a forcefield energy and should not be used to compare different compounds with different composition.
