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• Score v9.1
• LASSO v9.1
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• SPROUT
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• CLiDE v5

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[News]

Can we trust docking results?
Sept 2010

IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008

EPA's ToxCast^TM project will use SimBioSys' eHiTS as docking engine
Nov, 2007

[Events]

243rd ACS
Mar 25-29, 2012
San Diego, CA
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Combining methods for VHTS: ligand-based LASSO & structure-based eHiTS

Zsolt Zsoldos, Darryl Reid, and Aniko Simon

SimBioSys, Inc., 135 Queen's Plate Dr., Unit 520, Toronto, ON, M9W 6V1, Canada

Abstract:

The primary goal of most virtual screening experiments is to find new lead  compounds that can be progressed further down the drug discovery pipeline. One approach is to use a flexible ligand docking program to screen your complete molecular database to obtain the correct binding pose and estimated binding affinity. For large corporate databases (millions of structures) higher processing throughput may be desirable than the speed of current docking software on the market. An alternative to flexible ligand docking is the use of ligand based similarity, pharmacophore, fingerprint or other QSAR descriptor based screening. These methods offer significantly faster speeds, but they do not provide 3D coordinates or estimated binding energies.

The eHiTS package from SimBioSys offers a seamless integration of two industry
leading technologies to combine their strengths:

1. LASSO is a ligand based screening tool utilizing a novel conformation independent 3D QSAR descriptor,  ideally suited for scaffold hopping.The filtering is based on counts of the same interacting surface point types (ISPT) that are used by the eHiTS scoring function. LASSO offers unprecedented speed of screening over a million ligands under 1 minute on a single CPU.
2. The eHiTS flexible ligand docking engine offers a unique, continuously exhaustive search to cover all possible docking modes. Its fragment based approach offers additional speedup opportunities for VHTS screening of large compound libraries.
   

The combination of these state of the art algorithms and emerging hardware technologies offers the highest prediction accuracy 3D poses and binding energies at speeds exceeding traditional VHTS filters.

For more information see the product web pages: http://www.simbiosys.com/