Dear Accelrys Customer:
We are excited to announce the release of Discovery Studio v2.5! We have a lot of exciting and important information to share with you about this release. Discovery Studio 2.5 is your next generation computational chemistry & biology software featuring new scientific developments, significant usability enhancements, and improved integration with Pipeline Pilot.
(I) New Science
We continue to provide you with progressive and validated scientific algorithms in the areas of fragment- and structure-based design, protein modeling and analysis, and small molecule lead generation and optimization. Highlights of the new scientific implementations include:
• Multiple Copy Simultaneous Search (MCSS) for fragment-based design
• Tools for transmemebrane protein modeling and analysis, including transmemebrane helix identification from protein sequences and support for implicit membrane solvation models
• Term for calculating the conformational entropy of the ligand in the Calculate Binding Energy protocol for evaluating receptor-ligand interactions
• A new 2D ligand interaction diagram for visualizing receptor-ligand contacts
• A new folder with protocols and interactive tools for building and refining molecular structure models from X-ray data, using the underlying CNX server
• Consolidated and improved methods for small molecule conformational sampling and analysis • TOPKAT toxicity models have been updated with new data and models have been made extensible so that users can add their own data
• Provision of a number of general purpose protocols, including ligand efficiency calculation and protein preparation
• Significant enhancements in the areas of pharmacophore analysis, sequence analysis, homology modeling, antibody modeling, library design, and QSAR
(II) Usability enhancements
We have made a number of enhancements to improve the user experience within the Discovery Studio interface. Notable improvements include:
• A new, customizable Welcome Page is displayed when the application is started. This page contains links that open sample files, guide you through basic tasks, and provide access to important information sources
• A new Discovery Guide panel allows a user to create and deploy multi-step task-based workflows
• A new Molecule Window consolidates and replaces the functionality previously provided in the 3D and Table Browser windows with improvements in handling large datasets
• This release comes with a comprehensive Discovery Studio User Guide, an extended set of tutorials, and documentation within the client
(III) Pipeline Pilot Integration
Discovery Studio 2.5 is built upon the Pipeline Pilot 7.5 platform.
This architecture provides unprecedented customizability, extensibility, and deployment of all Discovery Studio components and protocols.
• With this release, we are extending the promotion of DS Developer Client at no additional cost for an unprecedented level of graphical customization of Discovery Studio protocols and components. DS Developer Client also allows streamlined connection to external relational databases and third-party algorithms.
• Protocols can now be opened in DS Developer Client for visual inspection and customization with a right-click in the DS client on Windows
• Several grid enabled protocols for high performance computing (HPC) or distributed computing can be accessed
• Please contact Accelrys Support to request a license for DS Developer Client
Details about this release can be found at:
http://accelrys.com/products/discovery-studio/
We have an exciting line-up of new technologies offering unprecedented capabilities planned for future releases of Discovery Studio. We look forward to working closely with you to ensure that our new science and technologies meet and exceed your expectations, and that you are able to use our software effectively and efficiently to obtain the best possible results in your research. Please do not hesitate to contact me, your Accelrys Account Manager, or our support services group at any time.
Our success is based on your success!
Sincerely,
Shikha
Shikha Varma-O’Brien, Ph.D.
Director, Life Sciences
Modeling and Simulations
shikha@accelrys.com
We are excited to announce the release of Discovery Studio v2.5! We have a lot of exciting and important information to share with you about this release. Discovery Studio 2.5 is your next generation computational chemistry & biology software featuring new scientific developments, significant usability enhancements, and improved integration with Pipeline Pilot.
(I) New Science
We continue to provide you with progressive and validated scientific algorithms in the areas of fragment- and structure-based design, protein modeling and analysis, and small molecule lead generation and optimization. Highlights of the new scientific implementations include:
• Multiple Copy Simultaneous Search (MCSS) for fragment-based design
• Tools for transmemebrane protein modeling and analysis, including transmemebrane helix identification from protein sequences and support for implicit membrane solvation models
• Term for calculating the conformational entropy of the ligand in the Calculate Binding Energy protocol for evaluating receptor-ligand interactions
• A new 2D ligand interaction diagram for visualizing receptor-ligand contacts
• A new folder with protocols and interactive tools for building and refining molecular structure models from X-ray data, using the underlying CNX server
• Consolidated and improved methods for small molecule conformational sampling and analysis • TOPKAT toxicity models have been updated with new data and models have been made extensible so that users can add their own data
• Provision of a number of general purpose protocols, including ligand efficiency calculation and protein preparation
• Significant enhancements in the areas of pharmacophore analysis, sequence analysis, homology modeling, antibody modeling, library design, and QSAR
(II) Usability enhancements
We have made a number of enhancements to improve the user experience within the Discovery Studio interface. Notable improvements include:
• A new, customizable Welcome Page is displayed when the application is started. This page contains links that open sample files, guide you through basic tasks, and provide access to important information sources
• A new Discovery Guide panel allows a user to create and deploy multi-step task-based workflows
• A new Molecule Window consolidates and replaces the functionality previously provided in the 3D and Table Browser windows with improvements in handling large datasets
• This release comes with a comprehensive Discovery Studio User Guide, an extended set of tutorials, and documentation within the client
(III) Pipeline Pilot Integration
Discovery Studio 2.5 is built upon the Pipeline Pilot 7.5 platform.
This architecture provides unprecedented customizability, extensibility, and deployment of all Discovery Studio components and protocols.
• With this release, we are extending the promotion of DS Developer Client at no additional cost for an unprecedented level of graphical customization of Discovery Studio protocols and components. DS Developer Client also allows streamlined connection to external relational databases and third-party algorithms.
• Protocols can now be opened in DS Developer Client for visual inspection and customization with a right-click in the DS client on Windows
• Several grid enabled protocols for high performance computing (HPC) or distributed computing can be accessed
• Please contact Accelrys Support to request a license for DS Developer Client
Details about this release can be found at:
http://accelrys.com/products/discovery-studio/
We have an exciting line-up of new technologies offering unprecedented capabilities planned for future releases of Discovery Studio. We look forward to working closely with you to ensure that our new science and technologies meet and exceed your expectations, and that you are able to use our software effectively and efficiently to obtain the best possible results in your research. Please do not hesitate to contact me, your Accelrys Account Manager, or our support services group at any time.
Our success is based on your success!
Sincerely,
Shikha
Shikha Varma-O’Brien, Ph.D.
Director, Life Sciences
Modeling and Simulations
shikha@accelrys.com
