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SimBioSys eHiTSTM on…
Tags: access to power, compounds, conformation, constraints, drug discovery pipeline, frustrations, grid compute utility, high throughput, ligand, ligands, marketplace, protonation, receptors, scientific breakthrough, score, screening tools, simbiosys, sun grid, time consuming task,Pages: 2
Language: english
Created: Fri Mar 23 11:10:43 2007
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SimBioSys eHiTSTM on the
SunTM Grid Compute Utility
Speeding Discovery On Demand
< In today's competitive pharmaceutical marketplace, making a scientific breakthrough
and getting to market first can be vital to maximizing revenue potential. Identifying
quality lead compounds is a vital, but time-consuming task along the path of drug
discovery. Constraints on compute power can often impede progress. The innovative Electronic
High Throughput Screening (eHiTSTM) software from SimBioSys running on the powerful SunTM Grid
Compute Utility gives organizations a new way to accomplish fast, accurate docking of ligands to
target receptors by using a secure, affordable, and scalable on demand compute utility resource.
Accurate, fast, easy screening Simple, affordable access to power
For successful discovery, molecular docking Pressure to solve research problems faster can
and screening tools must be able to account cause strain for scientific teams. Frustrations
for all conformation and protonation changes increase as outside factors, such as limits on
that occur during the binding process, as well compute resources add delays. The Sun Grid
Highlights as accurately score ligand and receptor Compute Utility gives enterprises the ability
· Fill the drug discovery pipeline interactions. SimBioSys eHiTS software offers to quickly augment in-house processing by
1,2
faster using eHiTSTM software to new approaches to both objectives . An providing affordable, on demand access to
automate searches of compound exhaustive and systematic algorithm is used compute power -- with no long term
libraries and identify lead in eHiTS to drive screenings with no random, contracts, no hidden fees, and no reservations
candidates more rapidly. stochastic, or evolutionary element. Plus, required. Using a secure network connection,
· Gain a competitive edge with eHiTS full automation removes the need for organizations can easily harness hundreds of
easy-to-access, affordable any manual pre-modeling of input receptors CPUs within the Sun Grid Compute Utility at
compute power on demand.
or ligands. Unlike other methods that use the predictable price of U.S. $1/CPU-hour.
· Reduce time to solve molecular sampling and can only find an arbitrary subset
docking challenges with the
of solutions, eHiTS provides easy-to-use, The Sun Grid Compute Utility solution is
scalable power of the accurate
comprehensive search space coverage. built using Sun and industry best practices
eHiTS software running on the
SunTM Grid Compute Utility. and includes comprehensive security for user
The eHiTS system accurately generates all jobs. Enabled by Sun FireTM x64 servers, the
· Get more screens done in parallel
by tapping into immense major docking modes and protonation states SolarisTM 10 Operating System, Solaris
compute capacity. for each candidate structure within the Containers technology, and Sun N1TM Grid
· Free up capital budget dollars by chemical and steric constraints of the target Engine software, the Sun Grid Compute Utility
leveraging the Sun Grid Compute cavity. A highly developed, statistically-based delivers secure, high-performance execution
Utility to transition expenditures empirical scoring function is used to judge the of 32-bit and 64-bit batch workloads. In some
for compute resources from asset ligand and receptor interactions to accurately cases, such as eHiTS, the application software
to expense. determine the best binding pose for each is pre-loaded for improved access 3. By taking
· Trust the comprehensive security candidate structure. The amazing pose advantage of the ability to run eHiTS on the
of the Sun Grid Compute Utility, prediction capability of the eHiTS software Sun Grid Compute Utility, scientists can
built with physical, architectural,
helps users with efforts to gain a clearer leverage additional compute capacity to
and operational safeguards.
understanding of systems of interest and speed time to results for molecular docking,
quickly optimize lead drug candidates. and accelerate the pace of innovation
and discovery.
2 SimBioSys eHiTS on the Sun Grid Compute Utility sun.com/service/sungrid
Discover faster In addition, companies can supplement
In the race to discover new drug therapies, compute capacity during periods of peak
Learn More
computational chemists need access to scalable workflow and harness greater power to explore
For more information about
compute capacity and smart software to help larger computational problems. By eliminating
eHiTS on the Sun Grid Compute Utility
produce results faster. The SimBioSys eHiTS compute power constraints as a barrier to
visit Network.com, simbiosys.ca/ehits, or
software running on the Sun Grid Compute success, the Sun Grid Compute Utility helps
talk to your local Sun representative.
Utility leverages parallel software execution organizations open the door to making critical
techniques and scalable hardware performance scientific breakthroughs sooner.
to significantly speed progress. These defenses include physically secure sites
Maximize return on IT investments strengthened by limited access to pre-cleared
For example, testing of eHiTS on the Sun Grid Aligning IT consumption with demand is a personnel, operating system and network
Compute Utility reveals that a search which challenging task for organizations. Maintaining security isolation for user jobs, state-of-the-art
employs one CPU and takes 50 hours to too little compute capacity leads to missed secure network configurations, job submission
complete can be executed in less than opportunities and lost revenue. Deploying too anonymity, security-minded operational
4
30 minutes on 100 CPUs. Since the Sun Grid many systems leaves expensive resources to policies, and on-going proactive monitoring.
Compute Utility charges by the CPU-hour, there sit idle, wasting money. Access to the Sun Grid In fact, Solaris Containers technology provides
is no premium for accessing large numbers of Compute Utility enables processing capacity to private execution environments for each Sun
CPUs and no increase in job cost. Using one expand and contract with changing enterprise Grid Compute Utility user, ensuring complete
CPU for 50 hours, or 100 CPUs for 30 minutes -- needs. With more power readily available isolation of all processes and security of vital
the price is the same. Combining the scalability through the utility, organizations can avoid data sets. The security of the Sun Grid Compute
of eHiTS with the enormous capacity and inno- purchasing excess capacity and mitigate Utility extends to every aspect of the compute
vative pricing model of the Sun Grid Compute issues related to running in-house assets at environment, providing organizations with a
Utility enables organizations to cost effectively high utilization rates. Plus, system acquisition, trusted resource for processing valuable data.
leverage extreme compute power to solve maintenance, and administration costs are
docking queries in less time. shifted to Sun. By incorporating the Sun Grid Move forward with SimBioSys and Sun
Compute Utility into an enterprise computing SimBioSys Inc. develops innovative, leading
Accomplish more research strategy, businesses can increase the return edge software that enables users to find and
Multiple groups, each with high priority on IT investments, reduce risk, and ultimately optimize lead drug candidates faster and with
projects, can cause contention over a finite save money. greater ease and accuracy. For over 20 years,
set of computational resources. The Sun Grid Sun has continued to create innovative high
Compute Utility provides affordable access Meet security demands performance computing solutions, like the Sun
to secure compute capacity from any U.S. The process of drug discovery is an Grid Compute Utility, that help organizations
network connection, enabling enterprises to extraordinarily high-stakes venture, making run larger numbers of compute tasks faster.
easily augment in-house operations as needed. the security of compute systems paramount Together, SimBioSys and Sun offer a powerful
Organizations can leverage the Sun Grid to keeping a competitive edge. The Sun Grid solution for simplifying and accelerating
Compute Utility to run specific jobs faster, Compute Utility is fortified with layered molecular docking research projects, enabling
improve access to compute power, and free defenses around critical information assets. organizations to speed discovery and move to
up internal systems for other projects. market faster.
1. Zsoldos et al: "eHiTS: an innovative approach to the docking and scoring function problems", Current Protein and Peptide Science, 2006, vol 7,
pages: 421-435, Number 5, October 2006.
2. Zsoldos et al.: "eHiTS: A new fast, exhaustive flexible ligand docking system", Journal of Molecular Graphics and Modeling; In Press,
Available online 17 June 2006.
3. SimBioSys eHiTS software license fees may apply.
4. An Analysis of SimBioSys eHiTS Computational Chemistry Application Running on Sun Grid,
simbiosys.ca/solutions/white_papers/ehits_on_sun_scalability.pdf
Sun Microsystems, Inc. 4150 Network Circle, Santa Clara, CA 95054 USA. Phone 1-650-960-1300 or 1-800-555-9SUN, Web sun.com
©2007 Sun Microsystems, Inc. All right reserved Sun, Sun Microsystems, the Sun logo, N1, Solaris, Sun Fire, and Sun Grid are trademarks or registered trademarks of Sun Microsystems, Inc. in the United States and other
countries. eHiTS is a trademark of SimBioSys, Inc. Information subject to change without notice. Printed in USA SunWIN# 499836 03/07