[Product Releases]
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[Blog]
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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
see >> more
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eHiTS
®: Electronic High Throughput Screening
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Benefits |
- 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
- "Overall, eHiTS is an easy to use flexible docking program that may appeal to both academic and industrial chemists", Prof. S. M. Kerwin, University of Texas, Jun., 2005, J. Am. Chem. Soc.; JACS, Computer Software Review
- 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. See presenatation on this topic.
- Parallel execution
- Built-in support for SMP architectures
- 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 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).
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[eHiTS Links] |
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[Related Products]
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