eHiTS: an innovative approach to the docking and scoring function problems.
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.
Zsoldos
Zsolt
Z
SimBioSys Inc., 135 Queen's Plate Drive, Suite 520, Toronto, ON, M9W 6V1, Canada. zsolt@simbiosys.ca
Reid
Darryl
D
Simon
Aniko
A
Sadjad
Bashir S
BS
Johnson
A Peter
AP
D000465:Algorithms; D000818:Animals; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D008024:Ligands; D011485:Protein Binding
D008024:Ligands