We have just discovered some great eHiTS results in the e-mail notification from ACS publishing, titled: “Most Read Articles in January from the Journal of Chemical Information and Modeling”. In the list of papers that received the highest exposure in January is:
Virtual Decoy Sets for Molecular Docking Benchmarks
Izhar Wallach and Ryan Lilien
The paper demonstrates how the composition of a screening benchmark (the DUD set in this case), and particularly the physical properties of the decoy set affects the enrichment outcome. This is a valuable insight for us as software developers, and an important one for comp.chems at large. The paper presents the screening performance of eHiTS, as well as of Glide’s on the Dud targets, and although the paper is not attempting to compare the programs, they seem to be on a par with each other in retrieving active molecules in virtual screening.
Another publication with eHiTS, presenting a successful virtual screening workflow for Human IKK-2 Inhibitors was also brought to my attention in the last few days:
February 24, 2011: PLoS ONE 6(2): e16903. “Identification of Human IKK-2 Inhibitors of Natural Origin (Part I): Modeling of the IKK-2 Kinase Domain, Virtual Screening and Activity Assays”
Sala E, Guasch L, Iwaszkiewicz J, Mulero M, Salvado M-J, et al. (2011)
Both of these were added to our list of user papers with SimBioSys tools:
We are looking forward to your paper with eHiTS results, please let us know about it, as soon as published, so that your work is added to our ever growing list of user publications.
To learn more about eHiTS, please contacts us by e-mail or join our docking talk at the upcoming ACS 2011 Spring meeting, in Anaheim, California:
“Recent developments in the eHiTS ligand docking and scoring software”
Zsolt Zsoldos, Orr Ravitz, SimBioSys Inc., Toronto, Ontario, Canada
Session: Docking and Scoring: A Review of Docking Programs
Time: Monday, Mar 28, 2011 10:20 AM
Location: Anaheim Convention Center, Room 213 B
see more details at: