eHiTS: An Innovative Approach to the Docking and Scoring Function Problems

Authors: Zsoldos, Zsolt; Reid, Darryl; Simon, Aniko; Sadjad, Bashir S.; Peter Johnson, A.

Source: Current Protein and Peptide Science, Volume 7, Number 5, October 2006 , pp. 421-435(15)

Publisher: Bentham Science Publishers

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Abstract:

Virtual Ligand Screening (VLS) has become an integral part of the drug design process for many pharmaceutical companies. In protein structure based VLS the aim is to find a ligand that has a high binding affinity to the target receptor whose 3D structure is known. This review will describe the docking tool eHiTS. eHiTS is an exhaustive and systematic docking tool which contains many automated features that simplify the drug design workflow. A description of the unique docking algorithm and novel approach to scoring used within eHiTS is presented. In addition a validation study is presented that demonstrates the accuracy and wide applicability of eHiTS in re-docking bound ligands into their receptors.

Keywords: Systematic Algorithms; Rigid Fragment Docking; eHiTS Score; protonation; root-mean-squared deviation (RMSD)

Document Type: Research article

DOI: http://dx.doi.org/10.2174/138920306778559412

Affiliations: 1: SimBioSys Inc., 135 Queen 's Plate Drive, Suite 520, Toronto, ON, M9W 6V1, Canada.

Publication date: 2006-10-01