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IBM's Systems & Technology Group releases a white paper with
eHiTS & Cell
Oct 2008 Virtual Screening by Flexible Docking on a PlayStation 3
Apr, 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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Press Releases in 2007:
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EPA's
ToxCastTM project will use SimBioSys' eHiTS as
docking engine
Mon., Nov 5, 2007: The US Environmental
Protection Agency (EPA) launched phase I of their ToxCastTM
project in August of this year. ToxCastTM will examine
how a diverse array of environmental chemicals such as pesticides can
produce toxic effects and thereby enable EPA to prioritize the use of
its limited testing resources on those chemicals that present the
greatest likelihood of risk to human health and the environment. The
EPA will augment experimental high throughput screening, with
computational chemistry tools including virtual screening experiments
using SimBioSys' eHiTS docking program.
In phase I of the ToxCastTM
project 340 chemical compounds will be examined relative to a wide
range of receptor targets. While examining for specificity and ultimate
biological effects through the integration of a variety of in vitro and
in silico (virtual) screening programs, the EPA hopes to build a
successful model which can ultimately be used to predict toxic effects
of chemicals.
"The exhaustive fragmental approach for docking
provides a means of reducing false negatives, a key requirement of the
computational toxicology framework. eHiTS implements this approach and
is an appealing product to evaluate within our program" - says Dr
Michael-Rock Goldsmith who will be responsible for performing the
docking experiments at the EPA.
Zsolt Zsoldos, chief technical officer for
SimBioSys comments that "The ToxCastTM Program will allow the EPA to develop the ability to forecast toxicity and develop methods of prioritizing chemicals for further screening and testing. eHiTS should prove invaluable to integrate in silico and in vitro endeavours by affording the EPA access to industry leading algorithms for virtual screening via docking procedures. We are committed to supporting this project to facilitate improvements in the processes EPA utilizes in the regulation of environmental contaminants and in enabling matters of public health."
For more information on ToxCastTM please follow this:
URL
For more information on comp. toxicology work involving eHiTS, please see:
- Computational Molecular Modeling Methods Applied to Screening for Toxicity
JR Rabinowitz and SB Little, NCCT/ORD/EPA and M-R Goldsmith NERL/ORD/EPA,
March-17-2009 -
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"Digging Deeper into Deep Data: Molecular Docking as a Hypothesis-driven Biophysical Interrogation System in Computational Toxicology", Michael Goldsmith et.al., U.S. EPA / Office of Research and Development (ORD) / National Center for Computational Toxicology (NCCT), poster (PDF)
For more information on eHiTS, please see: eHiTS Web-pages
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eHiTS
performs very well in a screening evaluation by Merck
Tue., Jun 20, 2007: eHiTS was recently
evaluated on 11 targets of pharmaceutical interest in collaboration
with Merck Research Laboratories. The original study (without eHiTS)
was reported at the
Fall ACS in 2006 by Dr. Wendy Cornell et.al., and recently published by Georgia McGaughey et.al. [3].
This recent testing of eHiTS on the same sets of data revealed that eHiTS
performed very well across all 11 families. In particular, it outperformed
all other programs tested on the Carbonic Anhydrase I family (pdb code:
1azm) with a RIE(*) value of 51.8. The eHiTS performance for the entire test
set gave an average of 18.7, the highest average amongst all the tested
programs. The list of tested applications included Glide, Fred and Flog.
Also the sum of RIE's over all 11 targets is highest for the eHiTS
application as shown in the chart below.
Note (*). RIE stands for Robust Initial Enhancement and was proposed as a metric to evaluate the performance of ranking methods in virtual screening by Sheridan et al [1], and
recently formulated with an analytical formula by Truchon & Bayly [2].
[ref 1] Protocols
for bridging the peptide to nonpeptide gap in topological similarity
searches.
Sheridan, R.P.; Singh, S.B.; Fluder, E.M.; Kearsley, S.K.
J. Chem. Inf. Comput. Sci. 2001, 41, 1395-1406.
[ref 2] Evaluating
Virtual Screening Methods: Good and Bad Metrics for the "Early
Recognition" Problem.
Jean-François Truchon and Christopher I. Bayly
J. Chem. Inf. Model.; 2007;
47 (2), pp 488 - 508; DOI: 10.1021/ci600426e
[ref 3] Comparison of Topological, Shape, and Docking Methods in Virtual Screening
G.B. McGaughey, R.P. Sheridan, C.I. Bayly, C. Culberson, C. Kreatsoulas, S. Lindsley, V. Maiorov, J. Truchon and
W.D. Cornell
J. Chem. Inf. Model. 2007; 47(4), pp 1504 - 19 DOI: 10.1021/ci700052x
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eHiTS
in the spotlight of the Sun Grid Utility Application Catalog. Sun
Microsystems delivers immediate success to online applications on
Network.com
Tue.,Mar 13, 2007: Sun Microsystems, Inc.
(Nasdaq: SUNW) today announced major enhancements to its Network.com
online grid utility, where eHiTS from
SimBioSys, Inc., is a spotlight high-performance computing (HPC)
application on this newly upgraded utility.
Through Sun Grid at Network.com customers of SimBioSys
Inc., have immediate access to the eHiTS virtual screening application,
significantly speeding their time to results. "The Sun Grid Application
Catalog gives me a more efficient means to access eHiTS for virtual
high throughput screening. Combining the ease of use of eHiTS and the
Catalog with the computational power of the Sun Grid, this new
technology is an important resource to our school and allows students
and faculty to advance research faster than ever before." said Dr.
Jinxia Deng, with the association of Dr. Nouri Neamati, School of
Pharmacy, University of Southern California. Other customers who have
tapped eHiTS for cycles on the Sun Grid would include, Brian Bennion
from Lawrence Livermore and Michael-Rock Goldsmith, Ph.D., US
Environmental Protection Agency
See Sun's
press release and the featuerd
story of the day on Sun.com.
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