April 2008 eFlash

Events:	Accelrys Science and Technology Forums Seminar Series: Leveraging Scientific Data Across the Enterprise 2008 SciTegic UGM - Highlights from Another Successful Meeting
Case Study:	Computational Studies of the Methanol to Gasoline Process
Latest at the Accelrys Community:	New Additions to the Pipeline Pilot Download Library New Materials Studio Scripts New Discovery Studio Protocols
Product News:	SciTegic Enterprise Server 7.0 Quantum Methods Bundle for Structure-based Design Accord 7 Tools and Components Materials Studio 4.3
Upcoming Conferences:	ACS Spring 2008 Bio IT World 2008 InfoTech for Pharma and Biotech Conference Listings
Training:	Ongoing Training Opportunities

Events

Accelrys Science and Technology Forums - Save the Dates
Paris (June 12) • Cambridge (June 26) • Heidelberg (Sept. 18) • Copenhagen (Date TBC)
Returning for a third consecutive year, Accelrys Science & Technology Forums will be held at four European locations in the coming months. We invite you to join us for these one-day regional events to hear presentations from prominent scientific researchers from industry and academia. You will have the opportunity to learn how innovative computational solutions for modeling and simulation, informatics, and data integration & reporting are being successfully applied to research in the Pharmaceutical/Biotech and Chemicals/Materials industries. Hands-on computer labs with Accelrys scientists will be available for you to get an up-close look at the latest software solutions and find out how they can help address your research challenges. While attendance for these events is free-of-charge, we encourage you to reserve your place early as spaces are limited.
See confirmed speakers per location and register for an event here >>>

Save the Date! Seminar Series: Leveraging Scientific Data Across the Enterprise
Princeton (April 30) • Boston (May 1) • San Francisco (May 6) • San Diego (May 7)
Has the data explosion in R&D been controlling you and your business for the last ten years? Would you like to take control and fully leverage the multi-disciplinary data deluge from all your projects? Finally, with an end-to-end, enterprise-accessible solution you can bring together chemical, biological, image, and text data in one workflow. Learn how you can transform your data from burdening to empowering at the Accelrys seminar series, Leveraging Scientific Data Across the Enterprise. At each of these free-to-attend, half-day seminars you can learn more about the latest SciTegic software and technology solutions, and hear from guest speakers who have put these solutions to use. Read further details >>>

2008 SciTegic UGM - Highlights from Another Successful Meeting
Over 135 SciTegic Pipeline Pilot users and partners gathered for the 2008 SciTegic User Group Meeting in beautiful Rancho Santa Fe, California from March 5-7. The three-day event featured numerous scientific talks highlighting some of the innovative ways users are applying SciTegic Pipeline Pilot solutions to their research. Accelrys scientists were on-hand to present all the exciting new product developments, including multiple new component collections and the release of SciTegic Enterprise Server. Users had the opportunity to attend breakout sessions to learn new tips and tricks for both new and experienced users, and provide input for future product enhancement and direction for development. The next SciTegic User Group Meeting will be talking place this fall in Europe; details will be announced in the coming months so we hope to see you there!

Case Study

Computational Studies of the Methanol to Gasoline Process – Improved Catalysts and Processes
Researchers at Accelrys have used the Density Functional Theory (DFT) code DMol3, available in Materials Studio®, to study important reaction mechanisms in the conversion of methanol to gasoline. In this study, the reaction pathways and energy barriers to the activation of the C-O bond of methanol and the formation of the first C-C bond in the hydrocarbon chain were elucidated. The work lead to the discovery of new, lower energy mechanisms, and demonstrates the importance of using realistic models when simulating these types of processes. Read the full case study >>>

Latest at the Accelrys Community

The Accelrys Community website provides the opportunity for users to share and download scripts and Pipeline Pilot components written by both users and Accelrys scientists. Discussion forums on the website provide an open forum for customers to engage in discussion of scientific and technical topics with one another and with Accelrys scientists. To view details and download the components and scripts, you must first register to become a member.
Here is the latest:

New Additions to the Pipeline Pilot Download Library
This month we are highlighting newly-posted integration components and protocols that are now available in the Pipeline Pilot Download Library:

ChemAxon - Component collection to access ChemAxon tools such as Marvin and JChem.
Download it here >>>
Ingenuity's IPA - Example protocols integrating Pipeline Pilot's Gene Expression Collection with Ingenuity's IPA software. Download it here >>>
GeneGo's MetaCore - Example protocols integrating Pipeline Pilot's Gene Expression Collection with GeneGo's MetaCore. Download it here >>>
Eidogen-Sertanty Kinase Knowledgebase (KKB): Bayesian models built from data in KBB and used in example protocols. Download it here >>>
Eidogen-Sertanty: Extract Training Sets from Kinase Knowledgebase (KKB) and Batch QSAR. Download it here >>>
In addition, a prototype implementation of 2D Pharmacophore Fingerprints in Pipeline Pilot is available to interested users. Download it here >>>

New Materials Studio Scripts and Feedback Invitation

Improve building of dendrimers by incorporating cleaning and optimization steps after each generation is added. Download it here>>>
Search for global energy minimum between two surfaces. Download it here >>>
Give us your ideas on potential new functionality for the Materials Visualizer by replying to this post. Read it here >>>

New Discovery Studio Protocols

Filter Molecules using SMARTS protocol. Download it here >>>
GBSW Implicit Membrane protocols for Discovery Studio 2.0.x . Download it here >>>

Product News

SciTegic Enterprise Server 7.0 - Coming Soon
SciTegic Enterprise Server (SES) is the successor to the Pipeline Pilot 6.1.5 server platform. SES includes everything you know from previous Pipeline Pilot releases, and a lot more. SES is designed to meet the critical requirements of the informatics professional: an agile development environment, fast and secure protocol deployment, minimal costs of maintaining deployed protocols, and application extensibility. SES and its graphical orchestration environment, SciTegic Pipeline Pilot, help you maximize the utility of your information resources through enterprise-scale data flow control, extensive data mining capabilities, and effective reporting. With this release, there will be two new component collections: the Plate Data Analytics Collection for managing and analyzing screening data, and the Advanced Modeling Collection, for statistical data analysis using recursive partitioning and Pareto optimization techniques. SES will be distributed to all licensed SciTegic customers by mid-April. Read the SES overview (pdf) >>>

Quantum Methods Bundle for Structure-based Design
Researchers are increasingly turning to QM-based methods for structure based design because they not only offer accuracy and reliability compared to forcefields alone, but they also do an outstanding job treating metals and do not require the derivation of new parameters for new functional groups. With ever improving computing power and newly available QM technologies, it's the perfect time to explore how QM methods can help you achieve new levels of precision in your SBD. This limited-time bundle offer includes: QUANTUMm (a brand new hybrid QM/MM tool that combines DMol3 density functional and CHARMm forcefield calculations), DMol3 (a powerful and versatile density functional program for molecular calculations), and ONETEP (a revolutionary quantum mechanics-based program designed specifically for calculations on large systems). To learn more about this special offer, please contact your primary Accelrys contact or fill out our online information request form.

New! Accord 7 Tools & Components release
Build your best-of-breed SOA system faster and feature-rich with new Accord 7 tools and components. Accord Cartridge 7 functionality includes a performance increase of at least three times for substructure and even more for exact structure, and an improved new multi-threading algorithm. Access new features, including storing & searching files like Word/Excel or data files and auxiliary keys – ask your Accelrys Solution Specialist how to utilize this feature to tune your database or handle tautomers with Pipeline Pilot. The Accord visual controls supports Accord 7, MDL draw, InChi format and more. Structure Checker provides CIP support and additional rules, and an updated java interface.

Materials Studio 4.3 - Webinar Highlighting All the Exciting New Functionality
Materials Studio 4.3, featuring new methods that extend your modeling and simulation capabilities to larger and more sophisticated systems than ever before, is now available. Learn more about all the new methods available in this latest version through a pre-recorded webinar presentation given by Accelrys scientists ( IE 6.0 with SP1 or above is required for viewing).
Download the webinar recording >>>>

Upcoming Conferences

ACS Spring 2008 National Meeting & Exposition - New Orleans, LA - April 6-10
Visit us at the ACS Spring 2008 National Exposition, taking place from April 7-9. Stop by booth #510 to preview our latest solutions, including new methods for multi-scale modeling in Materials Studio 4.3, protocol customization and a new QM/MM method for docking optimization in Discovery Studio 2.1, and enhanced scientific workflow automation with SciTegic Enterprise Server 7.0. While you're there, enter to win a Garmin hand-held GPS.

We invite you to have lunch with us during our workshop on April 8, 12:30 PM in Room 254. This workshop will introduce news methods for flexible docking and QM/MM for docking optimization, as well as examples of Discovery Studio protocol customization.
Register for the workshop >>>

Bio IT World - Boston, MA - April 28-30
Come see us at Bio IT World and learn how you can streamline the integration and analysis of all your research informatics data with SciTegic Enterprise Server, offering real-world solutions from Biomarker Identification to Advanced Imaging to Text Analytics and more. A number of Accelrys scientists will be on-hand giving talks and providing hands-on demonstrations at multiple booths during the exposition. Visit us at the Accelrys booth (#201) to enter to win a Garmin hand-held GPS and preview our latest solutions for scientific data integration & analysis, and workflow automation. You can also see us at our partner's booths: HP (booth #227), Microsoft (booth #403), and Agilent (booth #203).
Read more about Acclerys' activities at Bio IT World >>>

InfoTech for Pharma & Biotech - Basel, Switzerland - May 20-21
Join us at InfoTech for Pharma & Biotech in Basel, Switzerland. Come by the Accelrys booth for demonstrations of our latest releases like Scitegic Enterprise Server and Discovery Studio 2.1. Frank Brown, CSO of Accelrys, will be giving a talk on May 20 entitled, "Putting Information in Context to Drive Informed Decisions: Information Driven Processes, not Data Driven." If you would like to prearrange a meeting with our CSO or any of our technical scientists in attendance, please contact Adele Willacy, awillacy@accelrys.com

Conferences Listing
In the coming months, visit us at following events:

ACS Spring 2008 National Meeting & Exposition (New Orleans, LA - April 6-10)
Bio IT World (Boston, MA - April 28-30)
Drug Discovery Chemistry (San Diego, CA - April 28-30)
InfoTech for Pharma & Biotech (Basel, Switzerland - May 20-21)

For the most up-to-date info on our attendance at industry conferences,
Visit the Conferences page >>>

Product Training

Ongoing Training Opportunities
Accelrys offers ongoing training in Life Science, Materials Science,Cheminformatics and Pipeline Pilot.

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