March 2008 eFlash

Latest at the Accelrys Community:	• New Additions to the Pipeline Pilot Download Library • New Materials Studio Script
Product News:	• Announcing the Advanced Modeling Component Collection • Announcing the Plate Data Analytics Component Collection • New Release - Motif for Materials Studio
Upcoming Conferences:	• High Content Analysis • Polymorphism and Crystallisation Conference • International Workshop Molecular Modeling and Simulation in Applied Material Science • Conferences Listing
Announcement:	• Visit the New Accelrys.com
Product Training:	• Ongoing Training Opportunities

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

Optical Structure Recognition Application (OSRA) Read File Component. Download it here >>>
Reporting Collection JavaScript examples. Download it here >>>
SD File Chirality Filter. Download it here >>>
Calculate Monoisotopic Mass. Download it here >>>

New Materials Studio Script

Visualize the paths of penetrant molecules from diffusion calculations and gain insight into their diffusive mechanism using Materials Studio. Download it here >>>

Product News

Announcing the Advanced Modeling Component Collection
The Advanced Modeling Collection for SciTegic Pipeline Pilot provides methods for Recursive Partitioning (RP) and Multi-objective Pareto Optimization. A variety of RP methods are available in the collection including both single tree and forest of tree learners, the latter including Random Forest™ methods. The Pareto Optimization components include methods for multi-objective optimization problems to provide solutions whose criteria trade off amongst two or more partially conflicting goals.
Learn more about the Advanced Modeling Component Collection >>>

Announcing the Plate Data Analytics Component Collection
The Plate Data Analytics Component Collection for SciTegic Pipeline Pilot provides a data model for plate-based data within the SciTegic Enterprise Server, and provides methods to read, write, report, visualize, manipulate and perform calculations on plate data. The collection allows each record on the data pipeline to carry an entire plate and its associated wells, as well as perform both plate and well level operations. Harnessing the power of the SciTegic Pipeline Pilot graphical protocol building capabilities, complex data analysis procedures, such as analyzing the results of a screening experiment, can be easily constructed without the need to develop code.
Learn more about the Plate Data Analytic Component Collection >>>

New Release - Motif for Materials Studio
Motif expands Accelrys' toolset for crystal engineering efforts. It is a tool designed to analyze connectivity information in molecular crystals, providing a qualitative and quantitative analysis method of hydrogen bond topologies. Combined with the predictive capabilities of Polymorph, Motif allows for categorization and statistical scoring of proposed structures. Motif interfaces with the Cambridge Structural Database (CSD), exploiting Cambridge Crystallographic Data Centre's (CCDC) Mercury functionality. Motif answers the important question: Do molecules with comparable architecture crystallize in similar bonding configurations as a proposed new structure?
Learn more about Motif for Materials Studio >>>

Upcoming Conferences

High Content Analysis – Berlin, Germany – March 11-12 –
25% Discount off the Delegate Fee
Visit us at the Accelrys booth (#9) to preview our latest software solutions for high content analysis. Tim Moran of Accelrys will be presenting a case study, "Development and Application of a Bayesian Classifier for Apoptotic Cells," on March 11 at 2:30pm. This presentation will showcase the development of a Baysian model of Hoechst nuclear stain characteristics for apoptotic and non-apoptotic cells. The development and application of this model will be presented along with an interactive dataflow application for automating QC, data transformation and archiving. As a valued contact of Accelrys we want to ensure that you benefit from the opportunities offered during this event and we have arranged for you to be entitled to a VIP Discount of 25% off the delegate fee. Learn more about the discount offer and read the full presentation abstract >>>

Polymorphism and Crystallisation Conference – London – March 11-12
Join us at the Polymorphism and Crystallisation Conference in London, UK. Max Petersen of Accelrys will be giving a joint presentation with Peter Aldred of AstraZeneca on Wednesday, March 12 at 9:55 am.

Case Study: Automating quantitative assessment of the degree of crystallinity of drug samples within Discovery phase
AstraZeneca is working with Accelrys towards automating the quantitative assessment of the degree of crystallinity of drug samples. Specifically, a simple, quick quantitative method is needed that permits analysts to determine the degree of crystallinity trends and variations of the discovery drug samples without the need for prior knowledge of phase or input of detailed experimental data. A computational method using Material's Studio 4.2's Reflex crystallinity module and the X-Ray powder diffraction pattern operating with background subtraction will be presented.

International Workshop Molecular Modeling and Simulation in Applied Material Science - Frankfurt am Main/Germany - March 10 -11
We invite you to join us at the International Workshop Molecular Modeling and Simulation in applied Material Science. Accelrys will be on hand and will be participating in two scientific presentations:

Unravelling the Interaction of Ammonia with Carbon Nanotubes
G. Goldbeck-Wood, C. Oliva, P. Strodel, Accelrys; A. Maiti, LLNL, CA/USA
Tuesday, March 11, 11:05am
Multiscale Modeling of Human Skin
G. Goldbeck-Wood, R. Akkermans, Accelrys
Tuesday, March 11, 3:55pm

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

High Content Analysis (Berlin, Germany - March 11-12)
Polymorphism and Crystallisation 2008 (London, UK - March 11-12)
2008 Northwest Regional Cytometry Meeting (Portland, OR - March 13-15)
MRS Spring 2008 (San Francisco, CA - March 25-27)
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 >>>

Announcement

Visit the New Accelrys.com
We have recently redesigned Accelrys.com to make it easier for you to access the information you need. The website contains many exciting new features, such as an “Industry” section, where you can browse the solutions available to address the research needs in your particular industry; an enhanced references library; and much more! For SciTegic Pipeline Pilot users, the content from the SciTegic.com website has now been incorporated into Accelrys.com, providing one convenient location to browse and retrieve information.
Explore the new Accelrys.com >>>

Product Training

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