Accelrys enhances drug discovery software

By Staff Reporter

- Last updated on GMT

Related tags Medicinal chemistry

Accelrys are to expand its Discovery Studio software environment
with new and enhanced life science modelling and simulation
functionality, which is set to deliver a broader range of tools for
drug discovery in one environment.

Discovery Studio 1.7 and its enhancements are Accelrys' answer to lead identification and lead optimisation using a software-based solution.

Whilst structure-based drug design has become an integral part of the discovery process many existing docking and scoring methods suffer from problems such as speed.

The lack of automated high-throughput processing with minimal user intervention has severely restricted output.

There is also a problem with accessibility.

The lack of easy customisation and access to users who do not know scripting language of the software has long been a thorn at the side of researchers.

Accelrys, a leading provider of scientific software and contract research services, has expanded its Discovery Studio software environment to now include pharmacophore modelling and Perl scripting capabilities that will be accessible from Discovery Studio for the first time.

Discovery Studio 1.7 will also include new component collections for creating complex pharmacophore modeling and simulation workflows within SciTegic Pipeline Pilot, the Accelrys scientific operating platform.

"Our modelling experts were pleased with the time savings realised by having a single environment in which to generate conformers, dock poses, and model pharmacophores," said Jeff Zablocki, Head of Chemistry at CV Therapeutics.

"They were able to easily deliver graphical results to their counterparts in medicinal chemistry with a notable 'wow' factor."

The software will provide new component collections for pharmacophore modelling (Catalyst) and simulation (CHARMm).

Here, users will be able to plug these components into workflows created within the SciTegic Pipeline Pilot platform, where they will be able to easily build and automate complex data analysis worflows.

With the openness of the SciTegic Pipeline Pilot platform, workflows can include components developed by customers or Accelrys' Independent Software Vendor partners.

Results output from Pipeline Pilot can then be visualised and analysed in the powerful graphical environment of Discovery Studio.

Discovery Studio will be commercially available in December 2006.

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