Literature DB >> 17073694

eHiTS: an innovative approach to the docking and scoring function problems.

Zsolt Zsoldos1, Darryl Reid, Aniko Simon, Bashir S Sadjad, A Peter Johnson.   

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.

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Year:  2006        PMID： 17073694     DOI： 10.2174/138920306778559412

Source DB:  PubMed          Journal:  Curr Protein Pept Sci        ISSN： 1389-2037            Impact factor:   3.272


  37 in total

1.  Improving molecular docking through eHiTS' tunable scoring function.

Authors:  Orr Ravitz; Zsolt Zsoldos; Aniko Simon
Journal:  J Comput Aided Mol Des       Date:  2011-11-11       Impact factor: 3.686

Review 2.  Structure-based discovery of antibacterial drugs.

Authors:  Katie J Simmons; Ian Chopra; Colin W G Fishwick
Journal:  Nat Rev Microbiol       Date:  2010-07       Impact factor: 60.633

Review 3.  From laptop to benchtop to bedside: structure-based drug design on protein targets.

Authors:  Lu Chen; John K Morrow; Hoang T Tran; Sharangdhar S Phatak; Lei Du-Cuny; Shuxing Zhang
Journal:  Curr Pharm Des       Date:  2012       Impact factor: 3.116

Review 4.  Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.

Authors:  N Moitessier; P Englebienne; D Lee; J Lawandi; C R Corbeil
Journal:  Br J Pharmacol       Date:  2007-11-26       Impact factor: 8.739

5.  Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening.

Authors:  Jui-Hua Hsieh; Xiang S Wang; Denise Teotico; Alexander Golbraikh; Alexander Tropsha
Journal:  J Comput Aided Mol Des       Date:  2008-03-13       Impact factor: 3.686

6.  A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

Authors:  Bing Wang; Lance M Westerhoff; Kenneth M Merz
Journal:  J Med Chem       Date:  2007-09-15       Impact factor: 7.446

7.  Activity of and development of resistance to corallopyronin A, an inhibitor of RNA polymerase.

Authors:  Katherine Mariner; Martin McPhillie; Rachel Trowbridge; Catriona Smith; Alex J O'Neill; Colin W G Fishwick; Ian Chopra
Journal:  Antimicrob Agents Chemother       Date:  2011-02-14       Impact factor: 5.191

8.  Cyclic dinucleotides bind the C-linker of HCN4 to control channel cAMP responsiveness.

Authors:  Marco Lolicato; Annalisa Bucchi; Cristina Arrigoni; Stefano Zucca; Marco Nardini; Indra Schroeder; Katie Simmons; Marco Aquila; Dario DiFrancesco; Martino Bolognesi; Frank Schwede; Dmitry Kashin; Colin W G Fishwick; A Peter Johnson; Gerhard Thiel; Anna Moroni
Journal:  Nat Chem Biol       Date:  2014-04-28       Impact factor: 15.040

9.  DOCK 6: Impact of new features and current docking performance.

Authors:  William J Allen; Trent E Balius; Sudipto Mukherjee; Scott R Brozell; Demetri T Moustakas; P Therese Lang; David A Case; Irwin D Kuntz; Robert C Rizzo
Journal:  J Comput Chem       Date:  2015-06-05       Impact factor: 3.376

Review 10.  Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection.

Authors:  Jian J Tan; Xiao J Cong; Li M Hu; Cun X Wang; Lee Jia; Xing-Jie Liang
Journal:  Drug Discov Today       Date:  2010-01-22       Impact factor: 7.851
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