SimBioSys Inc. Releases a New Version of eHiTS®
TORONTO, ON - 26th Feb 2009:
SimBioSys Inc. announces the release of eHiTS 2009 - a new version of
its molecular docking and virtual screening software. The new release
builds on eHiTS' strengths of its fine, systematic and exhaustive
search algorithm, its automatic protonation state handling, and its
unique knowledge-based scoring function. It delivers the following new
features:
One of the greatest performance enhanced
strategic advantages of this new release is the port of this accurate
docking tool to the Cell platform. Molecular docking is often used as a
virtual screening method for large libraries of compounds in an effort
to identify potent molecules for pharmaceutical purposes. The
substantial computational cost of this process has so far required
computer clusters of considerable size, but the level of speedup
achieved on the Cell processor allows replacing roughly 10 cluster
nodes with a single PlayStation 3. "This is a low-cost and green
hardware solution that saves on operational costs like cooling,
electricity and space," says Zsolt Zsoldos SimBioSys' chief scientist,
"it delivers the same high quality results as traditional platforms,
and opens up the virtual screening paradigm to small companies who
could not afford the IT infrastructure required for the process".
In
addition to the Cell-port, eHiTS' scoring function has undergone a
significant overhaul toward the release. "Our knowledge-based approach
mandates keeping pace with the most recent publicly available
experimental data", says Zsoldos, "the new scoring function was trained
on thousands of PDB structures as well as on activity and binding
affinity data". The current release offers score weight-sets that were
tuned for 500 new protein classes. eHiTS attempts to classify the
user's targets in one of those families, and to use the appropriate
scoring scheme which often provides better correlations of the score
with low RMSD ligand-poses and with binding affinity. "These changes
were shown to produce cutting-edge performance in enrichment studies,
and state-of-the-art binding affinity prediction capability, which are
essential to structure-based drug design," Zsoldos adds.
SimBioSys is confident that this release positions the company at
the forefront of the molecular docking field. "eHiTS 2009 provides a
very powerful drug-discovery tool, and during the development of this
version we have laid the foundations for additional improvements that
will follow in the coming months", summarizes Dr. Zsoldos, "In
addition, the PlayStation solution directly delivers on two key issues
in today's dire market conditions: significant cost reduction with no
compromise to quality, and lower environmental footprint due to lower
power consumption."
About SimBioSys:
Privately owned, SimBioSys is a recognized leader in the field of
rational drug discovery software. Providing a wide range of software
solutions, the company is focused on the development of scientific
tools to facilitate the drug discovery process. It retains a constant
focus on the innovation of algorithms to provide improved throughput
and accuracy in the fields of flexible docking, virtual screening and
de-novo structure design. SimBioSys is also a pioneer in the field of
computer-aided retrosynthetic analysis where it supports chemists
through the challenges of organic synthesis. With attention to detail,
ease-of-use and improved productivity, SimBioSys has built a strong
reputation of delivering state-of-the-art scientific solutions to
biotechnology and pharmaceutical companies.
