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JustinJustin (BIOVIA)  
We are proud to announce that the latest release of BIOVIA Discoverant, version 5.0 is now available. It provides many enhancements including new capabilities for advanced monitoring and collaboration that empower process production operations and maximize opportunities for improved process variability and sustainability. BIOVIA Discoverant 5.0 includes new Signal Monitoring Dashboard capabilities designed to provide better executive and management operations oversight by giving users summarized visibility into the specific processes they want to monitor. Executives, for example, see 'traffic light' symbols showing red, green or yellow signals only when a number of pre-set parameters meet certain conditions. BIOVIA Discoverant uses a sophisticated rules engine to detect out-of-trend conditions and send alerts, so adjustments can be made proactively... before there's a failure. Click here to watch a short video of BIOVIA Discoverant's new Signal Monitoring Dashboard capability in action: BIOVIA Discoverant for Process Performance.By drilling down into out-of-trend alert signals, manufacturing teams can collaborate across plant sites and contract manufacturing organizations (CMOs) to pinpoint areas for root cause investigations. BIOVIA Discoverant 5.0 also includes a new interactive graphical genealogy map, enabling analysis teams to visualize all the connections between upstream and downstream operations with process outcomes. They can visualize linkages across complex process pathways, trace the origins and destinations of contaminants, manage quarantines and recalls, and ultimately, identify sources for improved process results.BIOVIA Discoverant's new features enhance the data-driven decision making our customers need, and helps manufacturers improve the quality and economics of their operations by identifying, reducing and controlling sources of variability, and maximizing desirable process outcomes. Contact your BIOVIA Discoverant Account Manager to learn more about how new features align specifically with your own Continued Process Verification (CPV) initiatives and how you can leverage tools for process design and process improvement programs.To learn more about Discoverant 5.0 and its new functionality, click here to request the new 4-part video series.
Best Answer chosen by CloudSherpas (BIOVIA) 
JustinJustin (BIOVIA) 
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meuniermmeunierm 
Drug development aims to bring to market active pharmaceutical ingredients (APIs) identified during the drug discovery process. During this phase, the drugs undergo many tests to fully characterize their physical and chemical properties. Risk assessment is really what this is all about! It is less risky for pharmaceutical companies to assess potential development issues earlier rather than later (e.g., polymorphism, solubility, stability) in order to assess the manufacturability of the actives.Researchers typically don't have a large quantity of material to work with early in development. For this reason, in-silico methods such as those deployed within the BIOVIA Materials Studio?? modelling and simulation environment are very valuable. Materials Studio enables researchers to predict and understand the relationship between a material's molecular structure and its properties and/or behaviour.Amongst all stability stress tests performed, degradation is certainly one of the top issues pharmaceutical research scientists need to assess early by focusing on a number of possible API degradation mechanisms, including autoxidation (or hydrogen abstraction). The reaction between the pharmaceutical compounds and molecular oxygen can initiate an oxidative chain reaction that can lead to the reduction of the therapeutic agent, formation of toxic products, decreased bioavailability and other degradation processes. A research paper published this summer describes an in silico method for estimating bond dissociation energies based on the Density Functional Theory (DFT), a well-known computational chemistry tool for performing electronic structure calculations. The results can be used to assess the propensity of a drug substance with respect to autoxidation.The method was built using the BIOVIA Pipeline Pilot?? scientific workflow authoring application (and in particular the Pipeline Pilot Materials Studio Collection) to automate all the required quantum mechanical calculations. All steps of the workflow including jobs submission, execution on a remote cluster and analysis were fully automated using Pipeline Pilot. The calculations were conducted via a secure web interface allowing for efficient analysis, reporting and sharing of results.Initially, the method was validated against a set of 45 molecules and subsequently applied to APIs with known degradation history. Eventually, the risk assessment shown in the following figure was obtained.In conclusion, such Bond Dissociation Energy (BDE) calculations may be taken as a complementary source of information with experimental stress testing for early compound stability profiling. In addition, the authors reported that 'there is no need to be a highly skilled computational expert to use the Pipeline Pilot protocol.'Predicting Drug Substances AutoxidationLienard P, Gavartin J, Boccardi G, Meunier M.Pharm Res. 2014 Aug 13
Best Answer chosen by CloudSherpas (BIOVIA) 
meuniermmeunierm
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victor.milmanvictor.milman 
Autumn is truly upon us; it's harvest time in the fields and orchards, and in Stockholm where the chosen few reap the noblest reward in science ' the Nobel Prizes are being awarded. The Nobel Committee frequently surprises onlookers with their decisions, including us here at the BIOVIA Science Council. It's interesting to look at the balance between "fundamental" and "applied" science as represented in the list of 108 prizes in physics. It's very possible that a random survey of people on the street would show that they mostly expect such prizes to reflect fundamental studies, bordering on the "meaning of life." This is reinforced by the media which is always happy to explain to the wider audience Higgs boson, quarks, cosmic radiation, pulsars, leptons, etc. In reality, Alfred Nobel was an engineer, and his will stated that the prize in Physics should be given "to the person who shall have made the most important discovery or invention within the field of physics." The Royal Swedish Academy of Science has followed the intention of the will and is using a rotating principle between the different fields of physics, such that the list of prizes that goes back to 1901 contains a large number of examples where the committee also honored "applied science" achievements that had a profound effect on society via all-encompassing technological changes. Here are just a few to illustrate the point: discovery of X-rays, transistors, integrated circuits, lasers, holography and optical fibers. All are an integral part of life in the 21st century, and it is difficult to imagine modern society without technologies that are based on those discoveries.The latest prize awarded to three engineers from Japan - Isamu Akasaki, Hiroshi Amano and Shuji Nakamura - continues the list of inventions that have quietly blended into our lives. More specifically, white LED lighting that is enabled by their development of blue light-emitting diodes is already making great contributions towards saving life on Earth from a climate catastrophe. Rapid development of efficient LED lights allowed governments around the world to pass legislation that phases out incandescent light bulbs. The math is simple ' LED lights use about one tenth of the energy required for the traditional incandescent light bulbs. "Blue LEDs" mean "greener" energy usage! Of course, blue LEDs are used not just in light bulbs. LED screens of all types (TV, phones, computers) surround us. The science behind semiconductor devices that emit light was pretty well understood when the quest for a workable technology based on the use of the wide band gap semiconductor gallium nitride had started. The problem was to come up with a scalable process for production of GaN-based stacks doped with InN, AlN and other similar materials. The group recognized for the invention was among the few who persisted with GaN (here in Cambridge similar activities never stopped at the Cambridge Centre for Gallium Nitride).GaN-based materials pose numerous crystal growth challenges ' devices require high quality crystals of semiconductor alloys with different compositions, they need to be arranged in sandwich structures with hetero-junctions and quantum wells, and all this with the controlled level of p-doping for efficient light emission. BIOVIA scientists are proud to realize that atomistic modeling tools in our product Materials Studio, especially the ones based on quantum mechanical principles, have been widely used by the GaN research community for a long time (follow this link and search for "GaN AND diode" to see some relevant papers). First principles simulations are needed to understand how thin films grow, what is the structure of interfaces, how alloying changes the band gap and the electronic structure in general. It is a rare occasion when scientific and technological progress in physics makes an immediate and significant impact on the quality of life and the future of our planet; and what's more, this leap has been acknowledged fairly promptly by the Nobel Committee for Physics. Even though it is not as prompt as the will of Alfred Nobel actually prescribes. Next time when you are shopping for light bulbs, mentally converting "6W" labels on LEDs to the familiar "60W" on incandescent lights, remember how much scientific research ' including modeling! ' went into making LED lights possible. However, we bet that in 2015 the Nobel Prize Committee will pick a great achievement from a different field of physics and maybe award the prize for fundamental subatomic high-energy physics research on "life, Universe and everything."
Best Answer chosen by CloudSherpas (BIOVIA) 
victor.milmanvictor.milman
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DennisDennis (BIOVIA)  
I am proud to announce that we successfully released the latest version of the BIOVIA Electronic Laboratory Notebook (ELN), version 6.9. This release is the next step towards our goal of providing users with an unmatched experience in documenting their scientific work. The most visible new component is a Quick Search function aligned with common web site search and browse actions. This new function will give users better access to ELN Search and the ability to quickly identify content. An update to the File Section provides a better experience when incorporating documents, images, and other file based content into your experimental record. We are confident our users will see the difference. Details of the new functionality include:Search and Browsing UpdatesAuthor and Date Filters now availablePre-fetch information 'preview'Title, Autoname, and Content Quick SearchesNotebook File Section UpdatesStore hyperlinks of secure documents, enabling larger filesImproved rendering speedsNavigation, UI, and performance updatesNotebook Compatibility Extended toAccelrys Direct 9.0 and 9.1Accelrys Draw 4.2Windows 8.1Windows Server 2012Accelrys Enterprise Platform 9.2We will be hosting a webinar going in to further detail of ELN 6.9, as well as mobile technology trends and notebook migration capabilities. Click here for more information and to register for the webinar.
Best Answer chosen by CloudSherpas (BIOVIA) 
DennisDennis (BIOVIA) 
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JohanJohan (BIOVIA)  
Product development nowadays often involves optimizing materials or even discovering new materials to improve the properties of the product. However, this can require a long chain of experiments. You need to assess the product requirements at the materials level and you also need to assess how changing materials will influence the final product. This is usually accomplished by synthesizing trial materials and manufacturing a variety of test products using the newly synthesized materials. It would be highly appreciated if one could minimize the number of trial materials to synthesize and the number of test products to manufacture. This would be possible if one could predict how changes in the materials actually influence the properties of the products. Combining material simulations at the atomistic scale with macroscale product simulations into a single combined digital workflow would be a possible route, but this requires connecting properties across some ten decades of length scales and twelve decades of time scales.I recently attended the International workshop on Software Solutions for Integrated Computational Materials Engineering, which focused exactly on how to establish connections between different computer codes. The ultimate goal would be to achieve connections that both bridge the gap between different time and length scales, and also allow more efficient workflows for high-throughput computational screening of materials to cover a large materials space. The workshop was organized by the Integrated Computational Materials Engineering expert group (ICMEg). The ICME expert group supports the integration between codes. The group also aims at developing a global open standard for information exchange between the heterogeneous varieties of numerous simulation tools.The workshop gathered the important players from academia and commercial software vendors and demonstrated a number of approaches to integrate different computer codes. The academic projects are focusing on the message passing type of integration, where output data from one application is sent as input to another application. The workflow programming is often based on Python scripting and the database handling uses SQL. The commercial software vendors instead use a more component-based software development method, where the different applications are encapsulated into components on a common platform. Examples of platforms that were presented at the workshop are the Isight/SEE from Simulia, Digimat from eX-stream simulation/MSC, Simufact.premap and the Biovia Foundation (previously Accelrys Enterprise Platform).The workshop organizer George Schmitz concluded that the integration problem seems to be solved in a number of ways for limited ranges of time and length scales, but there remains the question of integrating the whole range from quantum to macroscale, which would allow for a completely digital product development. This will require the standardization of data formats for data interchange between vendors to achieve the necessary integration across all the time and length scales. Within Dassault Syst??mes, we are very well positioned to integrate the whole range of time and length scales from quantum up to the macroscopic world by combining different software modules available in the different Dassault Syst??mes brands.This blog post was written by Johan Carlsson, Ph.D., senior field application scientist and Science Council Fellow at BIOVIA. Please visit our site to learn more about the BIOVIA Science Council and the Fellows.
Best Answer chosen by CloudSherpas (BIOVIA) 
JohanJohan (BIOVIA) 
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MattMatt (Accelrys, Inc.)  
Today BIOVIA announced the availability of Pipette Analysis. This browser and mobile friendly application helps scientists rapidly answer scientific questions and turn massive amounts of data into meaningful, real knowledge, empowering the end-user with analysis tools and customized services built for scientists.Scientists can construct their own, informative analysis workflows using pre-built services in chemistry, biology, imaging and other scientific domains. Pipette Analysis has an easy-to-use drag-and-drop user interface for rapidly constructing analysis and visualization workflows which can be saved, shared and rerun as new data becomes available. Pipette Analysis also offers comprehensive visualization, charting, and dashboarding capabilities which can help scientists to easily understand diverse results and ultimately make better informed decisions. Dashboards and charts can be applied as templates to new datasets, and results easily shared with colleagues, to view in a browser or on a mobile device. Pipette Analysis is built on the industry-standard Pipeline Pilot, allowing scientific developers to rapidly build, extend and deploy new scientific analysis services within their organization and to external collaborators. It is available as an on-premises application for existing Pipeline Pilot customers and also available in BIOVIA"s new cloud-based collaborative research offering, ScienceCloud.To learn more about Pipette Analysis view our video and register for the complimentary webinar entitled "Pipette Analysis: a novel user experience for collaborative scientific data analysis," scheduled for Tuesday, August 19, 2014, 8:00 AM - 9:00 AM PDT.
Best Answer chosen by Matt (Accelrys, Inc.) 
MattMatt (Accelrys, Inc.) 
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MattMatt (Accelrys, Inc.)  

Today BIOVIA announced the availability of Pipette Analysis. This browser and mobile friendly application helps scientists rapidly answer scientific questions and turn massive amounts of data into meaningful, real knowledge, empowering the end-user with analysis tools and customized services built for scientists.

Scientists can construct their own, informative analysis workflows using pre-built services in chemistry, biology, imaging and other scientific domains. Pipette Analysis has an easy-to-use drag-and-drop user interface for rapidly constructing analysis and visualization workflows which can be saved, shared and rerun as new data becomes available. Pipette Analysis also offers comprehensive visualization, charting, and dashboarding capabilities which can help scientists to easily understand diverse results and ultimately make better informed decisions. Dashboards and charts can be applied as templates to new datasets, and results easily shared with colleagues, to view in a browser or on a mobile device.

Pipette Analysis is built on the industry-standard Pipeline Pilot, allowing scientific developers to rapidly build, extend and deploy new scientific analysis services within their organization and to external collaborators. It is available as an on-premises application for existing Pipeline Pilot customers and also available in BIOVIA's new cloud-based collaborative research offering, ScienceCloud.

To learn more about Pipette Analysis view our video and register for the complimentary webinar entitled "Pipette Analysis: a novel user experience for collaborative scientific data analysis"  scheduled for Tuesday, August 19, 2014, 8:00 AM - 9:00 AM PDT.

Best Answer chosen by CloudSherpas (BIOVIA) 
CloudSherpasCloudSherpas (BIOVIA) 
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Tom BentzTom Bentz 
Recently, BIOVIA (formerly Accelrys) introduced two new products for the CISPro brand that extends our leadership in chemical inventory management.The launch of Accelrys ACD for CISPro is exciting for a few reasons. It's the first new product developed from the combined Accelrys and CISPro labs. ACD for CISPro takes the breadth of the Accelrys ACD database and wraps it into the powerful user interface of the CISPro module. ACD for CISPro will benefit scientists and researchers by streamlining chemical searches, provide added assurance that they are buying the best material for their labs, and ultimately provide better management of their chemical and supply inventory levels. Another reason that this launch is so interesting is that the Accelrys Available Chemicals Directory (ACD) database is the gold standard in chemical sourcing databases. Being made available as a fully-integrated cloud solution through the Accelrys CISPro?? chemical inventory management system provides even more capabilities, as users can now source chemicals in research and bulk quantities within Accelrys CISPro, research chemical properties, review chemical grade information, size and more. Additionally, the solution uses the easy-to-use CISPro interface and combines the two modules into one simple, integrated interface. So, users can not only use the Accelrys CISPro database for existing chemicals, but can also immediately continue searching for materials that are not in stock or not available in sufficient quantities ' all from one interface. Bottom line - Accelrys ACD for CISPro streamlines chemical sourcing, tracking, management and reporting through a single integrated interface. The Accelrys Available Chemicals Directory (ACD) for CISPro database is one of the largest structure-searchable collection of commercially available chemicals in the world, with supplier information for over 12 million unique chemicals from more than 890 suppliers worldwide. It is updated monthly and represents over 24 million products and 64 million packages available for purchase in bulk and research quantities from over 970 catalogs. New suppliers are continually added and we work closely with supplier partners to maintain the most current database possible ensuring accurate catalog information. To sum, we know that you'll benefit from the combination of two powerful modules of ACD and CISPro in one easy to use, time-saving solution. The other news is that we've recently released Accelrys CISPro Cloud. CISPro Cloud provides a new low-cost solution for real-time lab chemical inventory management.This new system delivers all the necessary tools to accurately track and report chemicals and supplies while meeting safety and regulatory requirements, including barcode labeling, remote inventory control and SDS management 'plus, it's cost-effective while it drives chemical safety on site.As a hosted, cloud-based solution, Accelrys CISPro Cloud is completely web-based, multi-tenant and exists outside your firewall. Accelrys CISPro Cloud enables you to keep your chemical inventory current and your costs low. In fact, with the Accelrys CISPro Cloud solution, users get to realize a fast Return-on-Investment (ROI) that just keeps paying for itself month after month. By knowing exactly what chemicals are on site, over-ordering chemicals will become a thing of the past. This means that fewer chemicals are on site, using up less space, and requiring fewer purchase orders. Get the details on real savings in the white paper Financial Benefits of a Chemical Inventory System, which outlines the cost savings.By providing the powerful ACD for CISPro module and the new CISPro Cloud solution, we enable more labs to easily and effectively manage their chemical inventory systems. CISPro has long been the leader in this market segment, and these new capabilities further distinguish this technology.To learn more about Accelrys ACD for CISPro and Accelrys CISPro Cloud, please visit our web site. You can also request a demo at info@accelrys.com. Or check out our microsite to see if your organization is viewing its chemical inventory management through rose-colored glasses.
Best Answer chosen by CloudSherpas (BIOVIA) 
Tom BentzTom Bentz
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Seth McCarthySeth McCarthy 
This spring I presented at the Accelerate 2014 Europe. One of my presentations was an example of creating an add in to enable end users to easily do side-by-side comparisons of text section versions. It's a topic I chose because I've heard from customers that they want this functionality, and because it was complicated enough to be a good example of several extension points, and of good programming practices.If you are interested, here's links to the video and presentation pdf (username: accelerate2014Europe, password: Berlin). I've also attached a zip file with the source code.View PresentationView Video I created a slightly over-simplified entry point for the presentation; more interesting ways to launch the diff are left as an exercise to the reader. Let me know if you have questions or feedback!
Best Answer chosen by CloudSherpas (BIOVIA) 
Seth McCarthySeth McCarthy
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MattMatt (Accelrys, Inc.)  
Today Biovia announced the availability of Pipette Analysis. This browser and mobile friendly application helps scientists rapidly answer scientific questions and turn massive amounts of data into meaningful, real knowledge, empowering the end-user with analysis tools and customized services built for scientists.Scientists can construct their own, informative analysis workflows using pre-built services in chemistry, biology, imaging and other scientific domains. Pipette Analysis has an easy-to-use drag-and-drop user interface for rapidly constructing analysis and visualization workflows which can be saved, shared and rerun as new data becomes available. Pipette Analysis also offers comprehensive visualization, charting, and dashboarding capabilities which can help scientists to easily understand diverse results and ultimately make better informed decisions. Dashboards and charts can be applied as templates to new datasets, and results easily shared with colleagues, to view in a browser or on a mobile device. Pipette Analysis is built on the industry-standard Pipeline Pilot authoring application, allowing scientific developers to rapidly build, extend and deploy new scientific analysis services within their organization and to external collaborators. It is available as an on-premises application for existing Pipeline Pilot customers and also available in Biovia"s new cloud-based collaborative research offering, ScienceCloud.To learn more about Pipette Analysis view our video [link], register for the complimentary webinar [hyperlink] entitled "Pipette Analysis: a unique and novel user experience for collaborative scientific analysis and charting," scheduled for Tuesday, July 22, 2014, 8:00 AM - 9:00 AM PDT.
Best Answer chosen by Matt (Accelrys, Inc.) 
MattMatt (Accelrys, Inc.) 
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