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eHiTS


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OS: Linux, ...





Features:

Accurate:
Validation test runs demonstrate that eHiTS can reproduce X-ray structures with very high accuracy (low RMSD)
eHiTS is not limited to local energy minima dihedral angle samples, it can find docking poses with unusual torsional angles if steric constraints require such conformation


Fast:
In special VHTS mode eHiTS can achieve sub-second average docking speed per ligand on each CPU allowing to screen million compound libraries in a matter of hours on a Linux cluster.
Using standard parameters (accuracy 3), eHiTS performs an exhaustive flexible ligand docking under three minutes on a single CPU. For more details, see the Speed page.


Easy to use, fully automated:
Automatic pocket detection on the protein surface
Automatic assignment of partial charges to atoms
Determines hydrogen protonation states considering all alternatives in a single docking run
Automatic correction for common PDB file format errors
No need for any manual preprocessing, pre-modelling of input receptors or ligands


Customizable scoring function:
Parameters and weights of all scoring components can be adjusted in a human readable, well documented configuration file
An automated training utility allows for the scoring function to be optimised to a specific set of ligand-receptor complexes.


Parallel execution:
Built-in support for SMP architectures, e.g. SGI Origin
Built-in support for distributed architectures, e.g. Linux clusters
Built-in support for grid computing, i.e. allows utilisation of idle CPU times of many Irix and Linux workstations on the network without additional software


Accepts several input formats:
PDB
MDL mol or sd
Tripos mol2


Guarantees to find the best solution:
Truly exhaustive, systematic search algorithm
Reliable, reproducible results (no random stochastic or evolutionary elements in the method)
Continuous dihedral adjustment, no limitation by discrete set of torsional angles


Output postprocessing:
The output 3D coordinates are well organised in a hierarchical file structure allowing direct access to any individual pose
RMSD based conformation clustering utility is provided and incorporated into the suite to provide a small (user defined) number of representative poses
Easy to use GUI for the visualization of the results
Solutions can be sorted by best score or best RMSD from X-ray structure (if applicable).


Link: http://www.simbiosys.ca/ehits/index.html


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