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Accelrys Blog

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Today Accelrys announced the availability of two new, free mobile apps in the Apple App Store. The apps make it easier to deploy tasks to mobile devices and collaborate on projects—and they come from the same place you get your favorite music and the latest version of Angry Birds. What could be easier?

 

A couple of months ago Accelrys launched ScienceCloud, an innovative, cloud-based information management and collaboration workspace that brings globally networked drug researchers together. Mobile, social media-like communication and collaboration are key features of ScienceCloud. Now these capabilities are in the App Store and ready for download.

 

ScienceCloud Tasks lets you use the Accelrys Pipeline Pilot protocol authoring application and the Pipeline Pilot Mobile Collection to build and test scientific protocols (tasks) and deploy them to mobile-enabled scientists across your team. The protocols can be written and deployed either in ScienceCloud or through an on-prem server. If you’re a Pipeline Pilot author, you can leverage mobile input services such as image capture, speech recognition, location capture and barcode reading in the protocols you create. You can deploy specific tasks to specific user audiences and optimize charts and graphs for display on different devices. Your mobile-enabled team members can then run specific tasks supporting scientific workflows (e.g., uploading images to an electronic lab notebook, scanning barcodes, performing chemical searches, etc.). Everyone on the team can instantly view status reports and project dashboards, while also quickly and easily sharing results and ideas with other mobile users.

 

ScienceCloud Projects lets project teams access information using mobile devices and communicate and collaborate more effectively in the ScienceCloud workspace or an on-prem system. You can access, search and share project data anywhere and anytime, view project status and communicate results, post and read project-related, Twitter-like updates, receive instant notifications of new information and engage with external partners using your phone.

 

Additional mobile apps will become available to support further scientific workflows. How would you like to “mobilize” your project team today?    

 

To learn more about ScienceCloud mobile enablement, register for the complimentary webinar entitled “Research Collaboration Going Mobile,” scheduled for Tuesday, May 6, 2014, 8:00 AM - 9:00 AM PDT.

 

If you are at BioIT World in Boston (April 29-May 1), you can also attend the presentation by Accelrys CTO Matt Hahn entitled “Accelrys ScienceCloud: A Hosted Strategy for Collaborative R&D.” His talk will be on Wednesday, April 30 at 2:55 pm (Collaborations and Open Access Innovations Track 11).

148 Views Permalink Categories: Trend Watch Tags: pipeline_pilot, cloud, collaboration, tasks, mobile, science_cloud, projects, mobile_apps, app
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As you have probably heard, Accelrys launched our first dedicated mobile app for lab informatics. This marks a pivotal event for Accelrys in that it shows we understand the pressure for labs to do more with fewer resources, and that technicians need compliant mobile applications to help increase productivity and flexibility to meet increasing demands.

 

What you may not necessarily know, is that Accelrys invented the mobile lab and has been leading the charge on leveraging mobile technology to increase productivity. For more than ten years, Accelrys has provided customers with the benefits of a compliant-ready mobile application for laboratory execution and electronic batch records, holding patents which ensure integrity and compliance of the recorded data.

 

Pittcon2014 provided a great opportunity to share these new developments around our mobile initiatives and we received extensive press coverage that we expect to see hitting the newsstands next month. We were also able to discuss the future of mobile lab operations involving new and innovative ideas around Google Glass and the Leap Motion Controller to name a few.

 

Click here to read about our ongoing corporate mobile initiatives, and specifically learn more about Accelrys Capture, the new Mobile Data Recording App for Lab Informatics that helps take the lab into your hands!

 

I encourage you to share a bit about mobile technologies in your lab. Are you ready to take the leap?

491 Views Permalink Categories: Lab Operations & Workflows, Trend Watch Tags: data, informatics, lab, compliance, pittcon, mobile, capture, operations, execution, technology
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Another great Labinformatics event in the books! Accelrys was proud to help sponsor the industry’s leading event on Labinformatics and we had many contributions to the program:

 

We hosted two roundtable discussions about "SHERPA ̶ A New Sanofi-Aventis R&D Service to Support Drug Discovery Data Exchange with External Partners." One of our customers, Marie-Pierre Fialon from Sanofi-Aventis, described Sanofi's Share Drug Discovery Data with External Partners (SHERPA) service. Also, Fred Bost, Director Product Management of Accelrys, provided additional detail on Accelrys' externalized collaboration initiative supporting the SHERPA service and discussed its recent evolution into ScienceCloud by Accelrys.

 

Dr. Toine Overbeeke, Head of Quality Control at Holopack, talked in his presentation "Key Factors to Look for in an Environmental Monitoring System" about the questions Holopack asked in the course of evaluating a new laboratory Environmental Monitoring system and that they decided for Accelrys because of our great fit into their Labinformatics strategy. He also shared his experience about the implementation of the system.

 

Originally, I wanted to present together with Ken Rapp and talk about our exciting mobile initiatives. Both of us have been contributing to SmartLab since the very beginning (at that point in time as competitors!) so it would have been great to have a joint presentation. But unfortunately Ken could not make it to the conference as he has a “mobile issue” getting his hip replaced. So I gave the presentation "Considerations for Mobile Initiatives from Research to Manufacturing" alone. I included the “Why and Where Mobile?”, the capabilities that are relevant for the different domains and customer use cases and input/feedback. It was well received and there were questions around mobile devices, voice recognition and the usage of stylus for mobile devices. We did also get some good input for future development.

 

I also joined some round table discussions for Mobile and it was very interesting to see that the adoption of mobile is very heterogeneous in the industry. Some companies are very advanced and are already trying Google glasses while others don’t even have LIMS or ELN implemented… I think we could all learn from each other and like always it was great fun and very beneficial to be at SmartLab.

At the evening of the first day, we took customers out for dinner - to the Olympic tower! The food was nice and the view was beautiful. At the windows were drawings of some landmarks and it felt similar to the “augmented reality” that we had discussed in the context of using Google glasses!

 

The customers I talked to were also very positive about the event. They liked the networking with peers and vendors, learning what’s new and the variety of presentations.

 

We hope you can join us next year!

392 Views Permalink Categories: Lab Operations & Workflows, Trend Watch, News from Accelrys Tags: data, informatics, lab, compliance, mobile, capture, operations, execution, technology
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As a newcomer to the Accelrys product marketing team, I've spent a great deal of time over the past few months learning more about our products and how customers use them. I noticed after going through this exercise that my “studies” kept going back to our Accelrys Notebook product. Why is that? Well, it's simple. Literally! Accelrys Notebook is a simple, easy to use product that even a newbie like me can understand its importance in transitioning to a digital laboratory.

 

But there's another reason that I found myself spending time digging into Notebook. That simplicity message resonates with our customers, and that response is what drives the growth of our product. Customer surveys and interviews have shown me that customers really value how simple it is to use Accelrys Notebook. Users and IT managers tell us that the product's ease of use and simple user interface quickly break down barriers for their lab people to use. This leads to faster adoption for companies that have a competitive need to move their laboratory out of paper notebooks and in to a digital, paperless world. Faster adoption means that companies can quickly expand Notebook to more people and more sites for their global operations, while avoiding headaches for the people who set up and manage their company's IT infrastructure. This helps the business in so many ways, as digital labs can save time sharing and searching for information that used to be stored on paper and searched by hand. It also helps in speeding up the product development process, as sharing, collaboration and digital signatures for lab work all lead to faster patent processes that are necessitated by recent US legislation.

 

So, "simple" and "easy to use" sounds great. But we are seeing that these words have real meaning for our customers. Faster adoption and faster deployment means real time and money saved by our customers. Below are some of the quotes we’ve received in surveys from customers who are using our product:

 

-“It used to take me 20 minutes to prepare my paper notebook and now it takes me 2 seconds…literally.”

-“I cannot overstate how impressed I am with this ELN product…it is reducing my documentation time by 75% or more.”

-“It used to take me 2 hours to write, print and sign every piece of paper just for one page I can now complete the whole experiment in 7 minutes!”


 

Customers are seeing real value to using Accelrys Notebook. And that value grows as companies quickly deploy our product to more users and more of their global sites. We have helped companies roll out Notebook from a pilot project to hundreds of users within just 2 months. The simplicity of the product and the ease of which it can be installed and quickly expanded ensure that all areas of a business – users, IT managers and business decision makers – can quickly see the value of Accelrys Notebook in their organizations.

 

notebook-landing-page-banner.png

 

With our latest Accelrys Notebook 5.0 software release, we've added powerful new capabilities with the integration into our Accelrys Enterprise Platform and Pipeline Pilot. So users can now pull experiment data from other sources - LIMS, instruments, Excel, other scientific tools, even inventory management - while working directly from the Accelrys Notebook. This makes the digital lab more powerful and has the potential to save additional time for labs that typically have to spend time searching through paper notebooks for old experimental data, or duplicate efforts because their existing data management systems are not compatible.


 

But the best part of this message is that even though we've made Notebook even more powerful, we've kept the cornerstone of our product - simple, easy to use interface - intact. We want people to be more productive with Notebook, and we want them to tap into the power of our Accelrys Enterprise Platform. But we won't sacrifice ease of use, Because we know that is what drives further usage and adoption, and keeps our customers happy.


 

If you'd like to learn more about Accelrys Notebook, click the link and you'll find case studies and webinars from companies who have experienced the value of moving to a digital lab through Accelrys Notebook. These resources will show how Notebook can help your company's product development efforts.

 

Also, we have an upcoming webinar on March 6 that provides the basics on Accelrys Notebook. Clink on the link and you will find more information and a path to register for our session entitled, “Accelrys Notebook 5.0 Helps Science-Driven Organizations Transition to Digital Labs.” I think you'll learn what I've learned: Accelrys Notebook is a powerful, yet easy-to-use electronic lab notebook that will save you time, money and reduce the pain of transitioning to a paperless lab.


481 Views Permalink Categories: Electronic Lab Notebook Tags: pipeline_pilot, integration, notebook, eln, lims, platform, lab, 5.0
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Today Accelrys announces the launch of ScienceCloud. I have not been this excited about a product launch in years -- fifteen years to be exact!  Back then, life science research was struggling with large volumes of disparate scientific data and no way to automate its access, processing and analysis. Our response was the industry changing software, Pipeline Pilot.   Fifteen years later, we are introducing what I believe will be another game changer: ScienceCloud.

 

Today the life science industry is in the midst of significant change, leading to even greater challenges. Biopharma is radically reinventing itself by embracing globalization, looking for innovation from outside partners, and focusing on operational excellence (read: cost pressure). Externalized collaborative research is transforming drug discovery. Organizations are expanding relationships beyond traditional boundaries and creating flexible networks of researchers―some in-house, others with industry and academic partners and contract research organizations (CROs).

 

These networks are increasing in size and complexity, combining numerous partners with diverse project objectives. Externalized drug discovery introduces substantial data and project management challenges. How do you secure the IP of different parties and enable networked partners to share project data in real time? How do you ensure that each team member can only access what he/she is authorized to see? How do you quickly spin up and down dynamic collaborations in today’s fast-changing project landscape? How do you keep team members informed of the progress each partner is making?

 

ScienceCloud was created to address these challenges. It is an innovative, cloud-based information management and collaboration workspace designed to support globally networked drug R&D. A cloud-based solution provides business agility that’s simply not possible with on-premises and IT-supported infrastructure. You can stand up a project partnership with minimal IT support quickly and easily. You can expose, via the web, those applications needed by particular partners to participate in specific scientific workflows. Finally, the cloud promises to reduce the overall cost of software usage, just as it has in other major industries.

 

ScienceCloud provides an integrated suite of project-centered applications which are available to all team members wherever they are, at any time. ScienceCloud leverages social communication to connect teams―empowering researchers to capture and search user and application feeds, post from internal/external systems and share crowd knowledge.

 

With the flexible, multi-disciplinary Notebook, you can capture, access and share experimental information. Pipeline Pilot is also in ScienceCloud, making it possible for you to create and manage scientific protocols and implement standard business rules for partners. You can integrate on-premise systems with ScienceCloud’s web APIs so that data is exchanged easily between on-premise and the cloud, facilitating staged migration to the cloud. ScienceCloud is mobile enabled, and lets you easily define and share mobile tasks across your team. ScienceCloud Exchange is a web portal, similar to an App Store, where you can publish and share Pipeline Pilot protocols useful to the research community.  And, these are just some of the first ScienceCloud capabilities - more are in store.

 

I think this all adds up to an exciting next 15 years! Join us again.

 

To learn more about ScienceCloud, please visit ScienceCloud.com. You can also register for the complimentary webinar entitled “ScienceCloud, a cloud solution for externalized, collaborative R&D,” scheduled for Tuesday, February 18, 8:00 AM - 9:00 AM PST.

708 Views Permalink Categories: Executive Insights, Trend Watch, Electronic Lab Notebook, News from Accelrys Tags: pipeline_pilot, notebook, eln, cloud, sciencecloud, drug_discovery
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The news that Dassault Systèmes and Accelrys have announced their intention to join forces is the culmination of highly collaborative journeys undertaken individually by our two companies over the past two or three years―and the happy realization that we’ve been traveling on the same road all along.

 

Dassault Systèmes has expanded upon their heritage focus on Product Lifecycle Management (PLM) for discrete manufacturing (trains, planes, automobiles, etc.) and made significant internal investments to extend into the formulated process industries. Likewise, we at Accelrys have been building out our own capabilities in a new category we call Scientific Innovation Lifecycle Management—extending chemistry, biology and materials informatics from upstream R&D into downstream process manufacturing including quality and regulatory compliance reporting.

 

Beginning with a strong science foundation, both companies have developed strategic relationships with customers, large and small, with the ultimate goal of accelerating innovation, improving productivity, reducing compliance risk and speeding products from lab to commercialization. Now, with the encouragement of customers, we’re bringing together Accelrys’ science-based innovation and Dassault Systèmes’ Product Lifecycle Management. This “Scientific PLM” will provide very important, valuable and unique capabilities for accelerating sustainable product development in process and formulation-based industries. Our powerful combination will be unmatched in today’s enterprise software environment for leveraging science to create a cleaner, healthier, safer and more productive world.

 

I’m excited to be traveling this road with Dassault Systèmes’. We’ve made great progress executing against our vision over the last 3 years and in combination with Dassault Systèmes’ we will create a catalyst to accelerate our transformation. The journey continues.

1,695 Views Permalink Categories: Executive Insights, News from Accelrys
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Accelrys has a passion for enabling customers to leverage our product capabilities to solve their business challenges and drive scientific innovation.  Innovation often starts with the desire to adopt and leverage new technologies presented by the market.  With the recent release of Oracle Database 12c, Accelrys continues to evaluate and provide guidance on support for Oracle Database versions and editions.

 

IMPORTANT NOTE: This information is intended to outline general product direction and should not be relied on in making a purchase decision.

 

Statement of Direction Summary

 

Oracle Database server is a key technology throughout many enterprise environments.  As many Accelrys applications utilize Oracle Databases, Accelrys will continue its support of those Oracle Databases.  Further, Accelrys will continually assess which editions and technologies of Oracle Database to support. 

 

Accelrys will support Oracle Database 12c for specific Accelrys Applications and Data Connectivity

 

Multitenant

 

Multitenant applications are typically brought up when discussing Software as a Service (SaaS) based deployment.  However, enterprise customers are also looking to leverage SaaS based deployments within their own corporate environment to support project or data isolation while reducing the total cost of ownership.  In previous versions of Oracle Database, a method known as Schema Separation was used to deploy multiple copies of the same application database structure into a single deployment of Oracle Database.  With Schema Separation, the data remained separate and a given application instance would understand how to connect to the appropriate database.  With Oracle Database 12c, there is now a built-in mechanism to support this called, “Oracle Multitenant.”

 

Oracle Multitenant expands on the capabilities of Schema Separation with provisioning and management tools to ultimately reduce the total cost of ownership.

 

Accelrys will support Oracle Multitenant deployments for Accelrys Applications and Data Connectivity.

 

Database Editions

 

Oracle Database 12c is available in a few different editions.  Each edition is specific to the amount of CPU, RAM, or Database size which it supports.  Each edition also defines specific product capabilities that are available within that edition. By working closely with our customers and analysts, we have found the Standard Edition One, Standard Edition, and Enterprise Edition to be the most beneficial and commonly used editions, and we will continue to support to provide support for those editions.

 

For detailed information on Oracle database editions, please visit their site: http://www.oracle.com/us/products/database/enterprise-edition/comparisons/index.html

 

Accelrys will support Standard Edition One, Standard Edition, and Enterprise Edition of the Oracle Database 12c editions for production use within the relevant Accelrys Applications.

 

High Availability

 

Enterprise information technology organizations typically require that enterprise grade applications meet an internal service level agreement (“SLA”).  An SLA will typically require the infrastructure deployment to be architected to be resilient in the face of certain failures within the system (e.g. network and power outages).  Oracle Database 12c provides a collection of high availability technologies to as part of Oracle’s Maximum Availability Architecture.

 

Oracle Real Application Clusters (RAC) enables a multi-server architecture which enables increased performance, scalability, and reliability.  Oracle RAC is available within Standard Edition and is an optional component of Oracle Enterprise.

 

Oracle Database Express Edition is not supported with Accelrys products.

 

Accelrys will support Oracle RAC for Accelrys Applications.

 

Supported Applications & Solutions

 

To learn more about third party applications and operating systems supported by Accelrys solutions, please view the latest “Accelrys Consolidated Support Matrix” which is available via the Accelrys Community.

 

https://community.accelrys.com/docs/DOC-2832

655 Views Permalink Categories: Executive Insights, The IT Perspective Tags: oracle, statement-of-direction
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Over the past few years, Accelrys has been significantly expanding cloud-delivered applications within our existing portfolio.  Our investment in these cloud services has grown both organically and through mergers and acquisitions.  A number of these cloud services have different business and technical approaches pertaining to areas such as Privacy Statements, Datacenters, User Credentials, etc.

 

At Accelrys, it is our mission to bring together these services to provide a unified and rich experience to our customers under a single umbrella called Accelrys Cloud Operations (ACO). It is the goal of ACO to provide a consistent set of policies and practices to ensure the service is managed, operated and delivered to a set of standards acceptable to our customers and partners.

 

A key component to any cloud-delivered service is security.  Today, Accelrys has published the “Accelrys Security Baseline 2013” which is available on the Accelrys IT & Developer Community (https://community.accelrys.com/groups/it-dev/blog/2014/01/02/accelrys-security-baseline-2013).  Here we provide a clear, strong message to our customers, to our partners and to the market that security is critical to delivering reliable cloud services and that transparency in our communication about security is essential.

 

The Accelrys Security Baseline 2013 is our commitment to cloud services security and our continued investment in meeting or exceeding the market’s cloud security requirements.

 

Conrad Agramont

Lead Product Manager, Cloud Computing and Platform Services, Accelrys

498 Views Permalink Categories: The IT Perspective Tags: security, cloud, cloud_computing
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Materials Studio 7.0: More Science, More Applications…

 

And so another year of development comes to a close and we have released Materials Studio 7.0! From my perspective, this is a pretty exciting release because after Materials Studio 6.1 - which was mostly focused on re-architecting Materials Visualizer - the focus for this release is back on the science. We also used milestones in this release to gather very early feedback from a small set of customers which worked really well (a big thanks to those who contributed their time!)

 

So what did we deliver in this release? Well, a year is a long time and there are lots of interesting new pieces of functionality and performance and usability enhancements.

 

Way back in late 2012, we had a Materials Science and Technology Forum in India. This was the first meeting of its kind in India and was a great opportunity to meet face to face with our customers. One message that kept on coming over again and again was around performance. The main focus was on DMol3 with customers saying “it’s fast on one core but just doesn’t scale well enough”. Modern computer architectures have changed a lot since DMol3 was last parallelized, and so it was time for a re-think. Our DMol3 expert already had many ideas about how to improve things, and he succeeded spectacularly and now we have good scaling up to 64 cores. So check out the scaling, throw more cores at your calculations and get the results faster. It might go higher than 64 cores but that is all we have in house!

 

There was a similar message on the performance of Forcite Plus. Whilst we could do charge neutral molecules quickly using charge groups, when it came to charged systems like surfactants and ionic liquids, you had to use Ewald which scaled well but was slow. After quite a bit deep deliberation, we have added Particle-particle-particle Mesh Ewald (P3M). This is much faster for larger systems than Ewald and gives access to calculations on hundreds of thousands of atoms.

 

Also, in 2012, we sent out a large survey which many of you completed (in fact, over 400 people filled it out which was brilliant!) We asked you to rate different properties by level of importance to you. From this, solubility came out as the number one property of interest linked closely with free energy calculations. In response, In Materials Studio 7.0, we have added a new Solvation Free Energy task to Forcite Plus enabling you to use Thermodynamic Integration or Bennett Acceptance Ratio to calculate free energy of solvation.

 

Another important area from the survey was to improve the prediction of properties for electronic materials. In collaboration with TiberLab and the University of Bremen, we have added non-equilibrium greens functions to DFTB+ enabling the calculation of electron transport. This addition has also meant extending Materials Visualizer with a set of tools for building electrodes and transport devices. Coupled with the new DFTB+ task, you can calculate transmission and current-voltage curves for a range molecular electronic devices.

 

These are just some of the highlights of the release. I don’t even have space to mention new forcefields, barostats, mechanical properties from DMol3, optimization of excited states in CASTEP or the uber-usability enhancement of “copy script”. I guess you will just have to listen to the webinar and find out more about how Materials Studio 7.0 can accelerate your modeling and impact your work.

1,236 Views Permalink Categories: Modeling & Simulation Tags: materials_studio, materials_visualizer, forcite, classical_simulation, dmol3, polymer, catalysis, materials, nanotechnology, atomic-scale-modeling, innovation, quantum-chemistry
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Today, I’d like to welcome the QUMAS team to the Accelrys family. QUMAS is a leader in Cloud-based and on-premises enterprise compliance software for life sciences and other highly regulated industries (click here to read the press release). We’re thrilled to have them on board and excited about the opportunities our combined offerings will bring to our customers and partners. Importantly, this acquisition will continue to advance Accelrys’ scientific innovation lifecycle management (SILM) strategy by adding mission critical end-to-end document and process compliance solutions to our portfolio of research, laboratory and manufacturing informatics solutions. More specifically, QUMAS’ paperless solutions advance our ability to help customers reduce regulatory risks, lower quality costs, improve compliance effectiveness and increase operational efficiency in bringing new products to market.

 

The combination of Accelrys and QUMAS extends our single-vendor SILM solution – one that is already in high demand for product lifecycle management – into the very important area of compliance and quality management and brings our customers a full compliance offering that spans the entire enterprise and partner ecosystem. We believe this capability is unique in the industry, and will better enable our customers to innovate in increasingly global and externalized highly regulated environments.

 

With headquarters in Cork, Ireland and Jersey City, New Jersey, QUMAS has built a proven track record globally, working with clients such as Vertex, Millennium Takeda and others, to successfully integrate content, processes, people and systems into enterprise compliance programs. Coupled with the Accelrys Enterprise Platform, which enhances organizational efficiency, improves collaboration and speeds innovation from early product development through R&D to quality manufacturing and out to the supply chain, QUMAS offerings also touch every stage of the value chain, helping to streamline content and processes.

 

Approaching product development holistically – across the lab-to-plant continuum – is imperative. We look forward to working with our new colleagues at QUMAS to expand our offerings and to deliver on our SILM strategy.

1,557 Views Permalink Categories: Executive Insights, News from Accelrys Tags: quality, silm, compliance, acquisition, accl, qumas
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One of the things I really enjoy about doing science is seeing it have an impact of everyday life. With Halloween upon us I thought I'd write a bit about how molecular modeling has helped make treats yummier.

scary_bloom.png

 

Chocolate Bloom - YUCK

 

Though less common these days, chocolate bloom can still strike the unwary candy bar. Bloom is an unsightly (some would even say 'scary') white crust that appears on chocolate. While decidedly not a health risk, discourages people from eating the chocolate, and potentially can give a candy bar a bad name. Don't be afraid: it's only triglycerides recrystallizing on the surface of the chocolate. Triglycerides can crystallize in several forms. The form that's ideal for chocolate, with the best texture and appearance, may not be the most thermodynamically stable. Let the chocolate sit too long or at an elevated temperature and the crystals can undergo a phase transformation into the spine-chilling form you see pictured here.

 

So how can modeling help? Glad you asked.

 

Applications like Materials Studio Polymorph Predictor can identify the lowest energy crystal structures. Is the creamy, chocolaty form of your triglyceride then most stable? Huzzah: your chocolate is stable and unlikely to bloom. Oh, it's not? Well, then you can predict the energy barrier to phase change and estimate the temperature conditions. This will let you know how stable the chocolate is.

 

emulsifier.png

More exciting, I think, is the opportunity to engineer a better chocolate. There are lots of different triglycerides that could work. What if you could add functional groups or create a mixture that was more stable? Modeling lets you test lots & lots of combinations rapidly. What about additives? Clearly, there is a lot of support for 'natural' products, but a lot of us will tolerate an additive or two. An emulsifier like the one pictured here can improve stability of particular crystal forms. Modeling, again, can help you to screen a myriad of combinations of triglycerides, functional groups, and emulsifiers fast.

 

Of course, predicting the taste and consumer appeal of the finished product is a complex process and quite beyond molecular modeling, so experimentation, taste tests, and consumer advisory panels are not going away any time soon. But with modeling, a better product can be produced faster - and for less money.

 

But wait! There's more

 

Recently I gave a webinar in which I discussed chocolate bloom and two other ways that modeling has helped with food: designing odorants, and keeping down calories. We'll post the link to the recording as soon as it's available. And be sure to share your stories about scary food this Halloween.

1,205 Views 0 References Permalink Categories: Materials Informatics, Data Mining & Knowledge Discovery, Modeling & Simulation Tags: materials_studio, classical_simulation, crystal_structure_prediction, atomic_scale_modeling
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Keeping our Pipeline Pilot protocol authors involved in the wider user community and ensuring they’re updated on new features is a key activity for us at Accelrys. The Pipeline Pilot platform, now named the “Accelrys Enterprise Platform” (AEP), is fundamental to the full range of Accelrys software. A key example of this is the extensibility of our various end-user applications with Pipeline Pilot protocols, exposing the broad scientific capabilities of the platform to both Pipeline Pilot protocol authors as well as application end-users. To this end, over the last couple of weeks Accelrys has run three very successful Pipeline Pilot User Forums at various locations around the US. The events were held in Boston (Oct 17, at the Harvard Club), Princeton, NJ (Oct 18, Elements Restaurant) and San Mateo, CA (Oct 22, Kingfish Restaurant) and were attended collectively by over 100 of our users. The events were informal, free-to-attend gatherings of Pipeline Pilot enthusiasts at local area restaurants, and the format was a combination of presentations and demos from our users and Accelrys, held either side of a networking lunch.

 

harvard_logo.jpgelements_logo.jpgkingfish_logo.jpg

 

We like to use restaurants for these user forums because for audiences of this size, they offer a more convivial and intimate atmosphere than the typically sterile hotel conference rooms, encouraging interaction amongst the attendees, which after all is what we’re aiming for. However, holding the events in restaurants can present certain challenges – the presentation facilities may require some “creative problem solving” to ensure technical issues are resolved and that everyone gets a good view. And at two of the events, the modern-day coffee-culture and the proximity of the espresso machines in the main meeting room meant that the post-lunch speakers were competing with the gurgling, bubbling and hissing of lattes in production! On the other hand, the coffee-culture was a plus when it came to generating excitement for the spot quizzes, where Starbucks gift cards were highly sought after prizes.

 

 

The customer talks featured presentations on structure-based drug design (Suresh Singh, from Vitae Pharmaceuticals), management and dissemination of 3D structure data (Johannes Voigt, Gilead), and exploring the chemical synthetic space (Warren Wade, BioBlocks, Inc.). These excellent talks covered classical use cases for Pipeline Pilot and were well-received by the audiences. Charting a somewhat different course, Jenny Heymont from Eisai entertained the audience with a migratory IT tale, recounting her story of using Pipeline Pilot to assist in a migration of Windows, Internet Explorer, and Microsoft Office at Eisai. By using Pipeline Pilot to access the help desk database, manage the list of applications to be tested, and coordinating the migration process, Jenny and her colleagues saved an estimated $600K through re-use of hardware and savings in personnel costs, not to mention a successful, on-time project completion. Just shows what Pipeline Pilot can be used for, with a little imagination!

 

 

This set of forums are over for the year, but if you want to see the agendas, you can access them here, and links to most of the Accelrys presentations are given below:

 

 

 

 

Tips and Tricks are always popular with our users, so Dave Rogers, co-creator of Pipeline Pilot, will share his insight in a webinar on November 7th. Please join Dave for Accelrys Pipeline Pilot – Hidden Tips and Tricks - he guarantees you will come away with at least one new technique to speed up your own protocol development..

 

We’ll keep holding these forums as long as there continues to be interest. Many of the attendees also expressed a willingness to tell their own adventures with Pipeline Pilot, and we’ll be contacting them to hear more as we plan for next year’s events. If you were unable to attend these events but would like to share your Pipeline Pilot stories, contact me and we can find a good way to get your story out. If you didn’t know about the forums and want to make sure you don’t miss out next year, let me know and we can make sure you get alerted when the next events are upcoming.

 

Happy pipelining!

 

Andrew LeBeau

Product Manager, Pipeline Pilot


2,589 Views 0 References Permalink Categories: Data Mining & Knowledge Discovery, News from Accelrys, Cheminformatics, Modeling & Simulation Tags: pipeline_pilot, data_analysis, user_forum, data_pipelining
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Since joining the Accelrys team just a year ago, I’ve seen so many innovative Accelrys products enter the market, marquis customers enter our doors, and fantastic coverage enter the headlines. But Gartner’s recent report on lab informatics systems is truly the icing on the cake.

 

Gartner, Inc., the leading provider of research and analysis on the global information technology industry, rated Accelrys “very high” in its report entitled "Product Innovation Requires Laboratory Informatics Systems to Transcend Phases." We were the only vendor to achieve the highest possible rating of “very high” in all five categories of new product development – concept, research, development, transfer and manufacturing – and were among only four ELN vendors of 23 to also offer a Laboratory Information Management System (LIMS) solution. The report is based on insights collected by Gartner throughout hundreds of interviews, briefings and interactions with various clients.

 

According to Gartner research director Michael Shanler, “Leaders with ERP and product life cycle management (PLM) experience are asking how difficult it is to move toward developing end-to-end scientific insights to better support the entire spectrum from earlier-stage concept development through late-stage manufacturing. This allure of end-to-end informatics is very attractive, but entering this space requires IT organizations to rethink their approach towards laboratory-centric activities.”

 

Accelrys software solutions cover the entire product life cycle for organizations that rely on science to innovate in their products and processes. We believe Accelrys’ very high ratings in Gartner’s recent report confirm our industry-leading ability to advance predictive, sustainable innovation across the industries we serve.

 

To read the industry challenges, analysis and recommendations, access the full Gartner report.

 

Today, I am a truly happy man

1,777 Views 0 References Permalink Categories: News from Accelrys, Trend Watch, Executive Insights, Electronic Lab Notebook Tags: innovation, eln, lims, plm, erp, informatics, gartner, shanler
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I’ve just read the news that Martin Karplus, Michael Levitt and Arieh Warshel have together won the 2013 Nobel Prize in Chemistry.  This is just the most welcome, amazing news.  I say this neither because their work on CHARMM is incorporated into Accelrys Discovery Studio, nor because we have just launched our predictive sciences initiative in Accelrys, nor even because I have been lucky enough to work with Martin, but because of something I see as far more important.  I think this is the most amazing news, because it fundamentally acknowledges the value of computational sciences in understanding how molecules interact in Chemistry and Biology.

 

Let’s set some background on this first.  Do any of you remember using those plastic balls and sticks to build molecules?  Perhaps you had an Orbit kit, or maybe you were lucky enough to have had access to the metal Dreiding kits instead!  For me, it was Orbit and those damnable plastic straws and balls that constantly either rolled off your desk, or pinged someplace across the room.  In most cases, these tools were all that many of us had access to, to try to understand the underlying physics of molecular structures.  I’m sure most University campuses had one of those huge models of DNA lurking around somewhere.  They were good for their day, but couldn’t tell you much if anything about how molecules moved, what forces of strain they had within them, or crucially, how they interacted with other molecules.

 

Over the last 30 or so years (let’s not worry about the exact number or some of us will feel rather too old), mathematical models of molecular systems have evolved from being purely theoretical tools (that on a good day ‘might’ reproduce a crystal structure model), into reliable (aka accurate) and robustly predictive tools.  In doing so, they have transformed the way that many areas of scientific research are now conducted.  On top of that, the steady march of increased computational performance and graphics rendering have enabled many of these tools to integrate directly into our everyday toolkit of research.  Indeed, some of you will have examples of some of these visualization tools on your smart phones!

 

Let me provide one example of how this transformation, both in terms of robustness of predictions and accessibility has revolutionised our working practices.  If I can cast my mind back, I can remember the heady days of being a computational chemist, running Quanta on a massive old (and usually hot) SGi hidden in some broom cupboard away from any of the ‘real chemists’.  In contrast, today, if you walk around any lab or write-up area, you will now see computational and experimental researchers working together on newer generations of the same tools first hand.  They might be calculating some properties of a macromolecule or perhaps looking at how their next compound idea is predicted to bind to the protein target.  But what they are really doing is they are working together, leveraging the insight that these tools afford and translating them into critical knowledge of the physics of the molecular interactions between these small and macromolecules.  Fundamentally, no one today would entertain the idea of conducting their research project, WITHOUT these predictive science tools at hand.  Today, the pharmaceutical industry is radically different from what it was 10 or even 15 years ago.  Rational drug discovery now underpins the principles in the innovation process, and predictive sciences are a fundamental pillar of that process.

 

This truly is amazing and Martin, Michael and Arieh each rightly deserve recognition for their part in helping to elicit such a fundamental transformation.  And it is truly gratifying to see the 2013 Nobel Prize for Chemistry awarded to them for their work.

2,841 Views 0 References Permalink Categories: Modeling & Simulation Tags: discovery_studio, molecular_modeling, molecular_dynamics, charmm, computational_chemistry, predictive_sciences
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At Accelrys, we have seen the use of predictive sciences applications in the Life Sciences transition from being a tool for experts only, to a tool used by all.  Be it the routine use of physicochemical property predictors, ADME and 'Toxicity' models, or the now ubiquitous use of structure-based design (SBD) tools across project teams, or even the application of biophysical property predictions by antibody researchers.  No longer are these the preserve of a few computational chemists or computational biologists.  So, what drove this change?

 

Across the industry, a number of common factors can be seen to reoccur.  The first of these that I would like to call out has been the impact that the “patent cliff” has had across the industry.  2012 saw something in the region of $67B USD in drug sales put at risk as major blockbuster drugs came off patent (“Embracing the Patent Cliff” EvaluatePharma, 2012).  Furthermore, between 2012 and 2018, it’s been estimated that somewhere in the order of $290B USD of sales could be at risk.  That’s a pretty big hit on anyone’s budget!  Amongst the numerous effects this has had on the industry has been the increased move to externalized research.  But, such distributed research structures creates new challenges.  Can each of the research partners plan, resource and collate the relevant results in time to mine them and make informed team decisions?  Indeed, it is not always possible to coordinate experiments and get results returned in time to affect decision making.  Hence, design decisions are often made in the absence of all information.

 

Another factor that cannot go unmentioned is the increased regulation and scrutiny of drug discovery and development by governmental agencies across all major drug markets.  To address many of the parameters now required in the optimization of a drug candidate, both in vivo and in vitro screening are now introduced early on in the discovery process to weed out potential issues long before clinical testing.  However, with so many more experimental parameters to test for, comes the added problem of resource availability and affordability.  In the combinatorial chemistry era, it is simply not cost effective to take every potential compound idea and synthesise, purify, characterise and test.  Some reduction is essential, so choosing the right molecules to make and test raises challenges.  Which ones to test and which ones to infer?

 

In the face of the above challenges, it starts to become apparent why the use of predictive sciences is becoming more wide-spread.  In comparison, they are fast and cheap and can be readily integrated seamlessly into existing decision making systems.  However, at the heart of this move has been addressing the question of accuracy.  Arguably, predictive algorithms are now broadly mature enough to facilitate the resolution of a broad range of R&D challenges.  Crucially, the industry has recognised that while individual prediction tools might not always be absolutely precise for an individual molecule, across a series they are often broadly accurate and can be reliably applied as a rank-order tool to separate the ‘good’ from the ‘bad’.  This pragmatic approach to their use enables scientists to evaluate many more hypotheses more quickly than is possible with experimentation alone.  As a result, predictive science methodologies not only enhance the quality and speed of decision making, they also provide a less expensive and more scalable approach to improving R&D efficiency, especially when deployed on a unified informatics platform.

 

Want to read more? Check out the Predictive Sciences web page, or read our Predictive Sciences solution brief, or register for the Predictive Sciences webinar.


931 Views 0 References Permalink Categories: Cheminformatics, Data Mining & Knowledge Discovery, Bioinformatics, Modeling & Simulation Tags: discovery_studio, pipeline_pilot, admet, qsar, biologics, model, predictive_science, prediction_sciences, computational_chemistry
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