Accelrys will expand its Discovery Studio software environment with new and enhanced life science modelling and simulation functionality, including pharmacophore modelling and Perl scripting
Discovery Studio 1.7 will also include new component collections for creating complex pharmacophore modelling and simulation workflows within SciTegic Pipeline Pilot, the Accelrys scientific operating platform.
The new pharmacophore modelling functionality will contain tools for alignment-based pharmacophore mapping, fast conformer generation, and structure-based pharmacophore generation.
Novel Charmm-based protein side-chain and loop refinement methods and a physics-based binding affinity estimation method will also be part of Discovery Studio 1.7, as will key functionality from other widely-used Accelrys applications.
New tools for customising the graphical interface of Discovery Studio and automating molecular data analysis workflows with Perl scripting will also be included.
Discovery Studio 1.7 will provide new component collections for pharmacophore modeling (catalyst) and simulation (Charmm).
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's independent software vendor partners.
Results output from Pipeline Pilot can then be visualised and analysed in the powerful graphical environment of Discovery Studio.
The company provided samples of the beta version of Discovery Studio 1.7 to select customers.
"Customers have been pleased with the breadth of functionality in Discovery Studio 1.7 and they are excited about the new component collections for use with Scitegic Pipeline Pilot", commented Mark Emkjer, president and CEO of Accelrys.
Jeff Zablocki, head of chemistry at CV Therapeutics commented: "We're impressed with how Discovery Studio 1.7 delivers such a broad range of powerful tools for drug discovery in one easy-to-use environment.
"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.
"And, they were able to easily deliver graphical results to their counterparts in medicinal chemistry with a notable 'wow' factor".
Discovery Studio will be commercially available in December 2006.
