Werum (www.werum.de), one of our strategic technology partners that supplies MES systems for the pharmaceutical industry, hosted a great meeting in Lüneburg for their users of PAS-X. The two day event covered many product and industry related topics including regulatory compliance updates and Pharma business trends with great speakers! Around 150 customers attended the well-organized event and enjoyed the conference as well as the “Dinner & Drive”, a test drive organized by the German Automobile Association (ADAC).
As the Product Marketing Manager for the Analytical, Development, Quality and Manufacturing space I delivered a presentation about ‘Reducing Cycle Times and Risk through Smart Interfaces with your Lab’ which discussed the interfaces of Accelrys ELN, LES, Environmental Monitoring and Discoverant with PAS-X. During the session we had some great discussions around systems integration and their benefits for users! To request a copy of the slides presented, please click here.
So its January, the month of snow, cold, broken resolutions and the CES or consumer electronics show. This show is a wonderland and mecca for techies and takes place in Las Vegas and features most of the worlds leading electronics or electronic tool and gadget manufacturers. Also a number of their major suppliers are there and launch products at the show.
One of the highly talked about products comes from Corning Glass and is called Gorilla Glass 3 (http://www.engadget.com/2013/01/03/corning-gorilla-glass-3/). This glass material that is present in a whole series of devices such as phones (iPhones), tablet computers, televisions and notebooks. In fact its currently available in 975 different models or devices and has sold more than 1Billion units to date. Gorilla glass was actually developed way back in 1960 but mothballed until Steve Jobs needed something scratch-proof for the screen of the original iPhone. Jobs had to convince Corning that the glass could be manufactured in sufficient quantities for the iPhone’s launch. It’s now used in almost all high-end smartphones, regardless of brand. The key point of these glass surfaces is to be scratch, crack or damage resistent, and to be of amazing optical quality and low weight. Corning set the performance standards for Gorilla Glass3 to be a three fold reduction of scratches in use, a 40% reduction in the number of visible scratches and a 50% boost in strength retained after a scratch occusrs on the surface, which means that partially scratched devices no longer spiderweb or crack in use after the initial scratch. In short the Corning aim was to "Shatter the status quo" of glass enabling larger, more durable, less sctrached or shattered devices.
So it is very interesting to see in statements before the show (David Velasquez, Gorilla Glass' director of marketing and commercial operations) that Corning's team, by studying glass' atomic structure and bonding properties, were able to "invent another kind of glass" that made the substance less brittle, and less prone to scratches. Such innovations powered by scientific understanding and insights enables market disrupting change to be developed and gives companies competitive edges in an increasingly challenging and evolving market. Here is the introductory slide set that Corning used for the previous generation of Gorilla glass (http://www.corninggorillaglass.com/) and we all look forward to their announcements and product launch at CES this week.
If you'd like to learn more about Accelrys Materials Studio, view our on-demand webinars that cover topics from new formulations approaches, materials degradation and much more.
Catalysis is one of my favorite topics. They're challenging - but not impossible - to model; the chemistry is fascinating; and they are really, really useful. The Vision Catalysis 2020 Report from the U.S. Chemical Industry estimates that catalysis-based chemical syntheses account for 60 percent of today’s chemical products and 90 percent of current chemical processes. Development of new catalysts is motivated by the need to reduce energy costs, increase yields, and utilize alternative feedstock. Every two years, the leaders in catalysis R&D come together in the North American Catalyst Society meeting (incongruously abbreviated NAM). NAM 22 was held in Detroit 6-9 June. There were some excellent talks there, as well as opportunities to rub elbows catalyst researchers.
The theme of the meeting was "Driving Catalyst Innovation." As one might expect in the current climate, there was a lot of focus on alternative energy including electrocatalysis for energy conversion, syngas production, and CO2 capture. If you share my interest in catalysis, then check out the NAM 22 technical program to see all the hot topics. The extended abstracts provide quite a bit of good background for the talks. The program is quite lengthy, no way I can summarize it in this blog, but here are two of my favorite presentations:
Catalysts Live and Up Close:Insights from In-situ Micro- and Nano-Spectroscopy Studies, by Prof B.M. Weckhuysen, Ultrech University, discussed the spatiotemporal characterization of individual catalyst particles at the micron- and nano-scale. A detailed understanding of reaction mechanism requires an analysis at the molecular level, and the techniques described in this presentation show how advanced characterization techniques are making this possible.
Catalysis for Sustainable Energy by Prof J.K. Norskov, Stanford presented approaches to molecular level catalyst design. Prof. Norskov is well-recognized for his work modeling heterogeneous catalysts. In this presentation he drew from examples including carbon dioxide reduction, and biomass transformation reactions.
Images of two Co/Tio2 samples used in the study. IWI = preparation by Incipent Wetness Ipregnation. HDP = preparation by Homogeneous Deposition Precipitation.
In quite different ways, both of these underscore the importance of understanding catalysts at the atomic level, an area where modeling is indispensable.
I was delighted that this year I had the opportunity to give a presentation of my own on work that elucidated the structure of Co Fischer-Tropsch catalysts. The Fischer-Tropsch process is instrumental in converting biomass into fuel. By understanding the process in detail, we hope to create more efficient catalysts. Imagine one day dumping your yard waste in the top of a chemical reactor and draining fuel out the bottom. Realizing that vision is wtill a ways off, but we're working on it.
I’m excited to be chairing the International Conference on Chemical Structures along with Markus Wagener of MSD. This is the leading conference focusing on the handling of chemical structures in computer systems, specifically research and development in chemical structure processing, storage, retrieval, and use. The conference fosters cooperation among organizations and researchers involved in the merging fields of cheminformatics and bioinformatics and has a reputation of providing in-depth technical presentations with ample opportunities for one-on-one discussions with the presenters.
This year, the conference will be held June 5-9, 2011 at the beautiful Leeuwenhorst Congress Center in Noordwijkerhout, The Netherlands. The call for papers was issued last month, and we’re seeking papers on topics in cheminformatics, structure-activity and structure-property prediction, structure-based drug design and virtual screening, analysis of large chemistry spaces, integrated chemical information, and dealing with biological complexity. Abstracts are due January 31, 2011.
If you aren’t able to join us in Spain for what’s shaping up to be the most heavily attended European User Group Meeting in Accelrys’ history, follow us at #EUGM10 on Twitter. It’s the next best thing to being there, and if you’re the first to correctly tweet the answer to a question about information posted to the feed each day of the conference, you’ll win a Flip HD camcorder.
The view outside the conference rooms
The agenda features three days of proven best practices, product demos, expert user presentations, and one-on-one interaction with Accelrys executives, industry keynote speakers, fellow colleagues, Accelrys partners, and product experts. Accelrys executives will kick off the meeting by outlining the company’s new shared vision, integration plans, and product roadmap. Another highlight of the first day is a keynote address by Joseph Cesarone of Abbott titled Experiences in Collaborative Development and Deployment of a Registration System for Biologics. Abbott was a key partner in a special interest group (SIG) that assisted in the design and development of the Accelrys Biological Registration system and was the first partner to deploy the system in September 2009.
Three parallel conference tracks will feature 37 customer presentations, and we hope to post interviews with some of the presenters during the meeting and in the weeks immediately following. We’ve designated experts to tweet from the sessions to broadcast information on the meeting both to attendees who want to know what’s happening in the other rooms and to anyone who is unable to attend the meeting. We also have a fun competition that we’ll be running where we’ll be giving away a Flip HD camcorder each day. Look for a tweet from @Accelrys asking a question about information given in one of the tweets that day. If you’re the first to tweet the correct answer, you’ll win the Flip camcorder! You don’t need to be present to win, but you can only be a winner once.
We look forward to “seeing” you, either at the conference or online!
I recently attended this year’s ILMAC and MipTec events during Basel Life Sciences Week. It was a very busy four days with a large number of suppliers, industry customers, and academic researchers attending—over 17,000! Switzerland was again a wonderful host with great weather, wine, and food.
The focus of the meetings on both research and development phases of the life science market generated discussion around both the innovative and inventive parts of research as well as the more pragmatic applied technology necessary to deliver results. It also created diverse discussions around how biology, chemistry, chemicals, engineering, and technology issues are connected in today’s life science industries.
One item of particular interest on the pragmatic side was the announcement by Oracle of a product lifecycle management (PLM) system dedicated to life science. Visibility into the progress of a therapeutic against planned development cycles can help researchers on both the R and the D sides of the process, particularly when it comes to making resource decisions. We’re challenged every day to justify and explain the time (and money) needed to allow researchers to focus on various aspects of development. Yes, by connecting a PLM system with the lab ELN we create the opportunity to manage more projects more efficiently (yawn). But we also create the opportunity to directly feed laboratory data into Quality-by-Design programs. This direct connection enables researchers to have the most current information (biology, chemistry, safety, etc…) to inform experimental design decisions.
My colleague Michael Doyle has launched a series on PLM and the challenges associated with uniting PLM systems with modeling, simulation, and informatics technologies. To enable PLM systems to be more deeply deployed throughout development, software vendors in the early development, optimization, and validation space will need to adopt common standards for recipes, instruments, methods, and integrations. While S88 and S95 deliver primary standards to support tech transfer from early dev into manufacturing, we’re missing a standard to support method transfer. In the drive for QbD, the standards for analytical methods will have to be resolved through collaborative partnerships between vendors and industry. What standards do you see as important? And are you involved in any partnerships to set about creating them?
This fall’s ACS meeting in Boston seemed lower key than the spring meeting in San Francisco. But maybe it was just that I was insanely busy with Chemical Information Division (CINF) activities, as my term as chair of the division ended at this meeting. I was really thrilled to be able to present Tony (Anton J. Hopfinger) with the 2010 Herman Skolnik award. I do not have a computational chemistry background, but I worked with Tony on my first MDL business development project, and his reasonable, fair, and generous nature left me with a long-term respect and affection for him.
I also quite enjoyed the speaker we had at the CINF luncheon. Michael Capuzzo, former Philadelphia enquirer reporter, joined us to talk about his most recent book, The Murder Room: The Heirs of Sherlock Holmes Gather to Solve the World's Most Perplexing Cold Cases. While, yes, he doesn’t work directly in cheminformatics, Capuzzo painted a picture of information gathering and relationship extraction that mapped very closely to the challenges we information professionals face every day.
Capuzzo noted that over meals not unlike the one we had shared prior to his talk, a team of dedicated and skilled detectives known as the Vidocq Society pore over gruesome crime scene photos of corpses and cannibalism and detailed police investigative reports to try to bring serial killers to justice. Good thing we had finished eating before Michael took to the podium! Michael explained that the Vidocq Society has handled hundreds of cases over the years and made significant contributions leading to new arrests and/or exonerations. Michael noted there is still a big difference between knowing who committed the crime and being able to secure justice—and so Vidocq Society is very strict about only getting involved if family members and the local law enforcement invite them to participate
My colleague Keith Taylor participated in a session dedicated to chemical representation, which Wendy Warr reviewed recently. The session showed that work in this area is by no means finished. One talk covered the recent IUPAC recommendations for chemical structure representation and another covered advances with InChI—both are true community projects that bring together vendors, academics, and publishers. I’ll admit I held my breath when Keith, who spoke on our new flexible sequence representation, launched a live demo—but it worked splendidly, really showing off the flexibility and power of this new approach. You can view Keith’s slides below.
Finally, the ACS exhibition allowed the Accelrys content group to showcase all the database content that is now part of the Accelrys product family. We continue to focus on chemical sourcing, reactions, and bioactivity information, offering multiple in-house and hosted options. We also demoed the All New DiscoveryGate at ACS and are looking for beta testers to come on board as we begin adding reaction content to the sourcing data currently delivered through that system. If you’d like to participate, please email firstname.lastname@example.org or comment on this post.
The day began with some really complex structures from Mark Andrews of DuPont. It reminded me a bit of the good old days of polymer representation at MDL before MDL shifted focus largely to life sciences--all those brackets and attached data and stuff--but things have moved on since then, and DuPont have done painstaking work on “no structures” and mixtures and all sorts of polymers. Most impressive. In contrast, Jonathan Brecher’s structures were “beautiful”. Jonathan has ensured that ChemDraw structures follow IUPAC’s standards for graphical representation of chemical structure diagrams.
Steve Heller gave a status report on InChI and InChIKey. There was not a lot of new material in his talk since the one he gave at the spring ACS meeting, but I was intrigued that Steve was much lower key, much less challenging than in previous talks. I got the feeling that InChI has now entered the mainstream.
Keith Taylor described Accelrys’s hybrid representation for biological sequence information. It is a “best of both worlds” approach combining the compactness of a sequence with detailed connectivity information for modified regions. While Symyx was beavering away on self-contained sequence representation (SCSR), Accelrys was touting BioReg, its biological registration system. Now that the two companies are united, there could be genuine synergies between BioReg and SCSR, with resultant user benefits.
Szabolcs Csepregi talked about Markush structures: I won’t say more since I hope that anyone interested will be able to find most of this on the ChemAxon website. The work is not new to me but Molecular Networks’ work was. Christof Schwab described CSRML, a new markup language for chemical substructure representation. At first I wondered why we need this if we trust chemical markup language (CML) but I learned that CML does not handle query structures.
My apologies to anyone who reads this post and wonders why I did not mention his or her talk. And anyone who wants lots of detail can always buy my report on the meeting, which I'll be publishing in January.
Accelrys is exhibiting at booth #536 at the TechConnect expo & conference in Anaheim and the conference is teeming with researchers in Nanotech, Microtech, Cleantech and BioNanotech areas. With separate tracks in these domains, scientists and leaders in various areas of chemistry, physics and biology have gathered to network, share and create partnerships for innovation and breakthrough in technology.
One of the invited talks stressed how crucial it is to use masterbatch products for maximizing performance of carbon nanostructure composite materials. The speaker showed critical differences in the extent of dispersion in such products. Another presentation dealt with nanotechnology applied in drugs and biologics delivery. Other talks were about formulation, imaging agents, and carbon nanotube ink technology. Feeling at home in the world of nanotech… signing off for now.
Learn how Accelrys is on the forefront of scientific innovation by being one of the first to preview our BioIT World award-winning application, Accelrys Biologics Registration. Developed with leading pharmaceutical companies, the application was designed to address the challenges posed by the dynamic nature of biological entities.
Get a glimpse into the latest release of Pipeline Pilot and the Imaging Collection; or hear how Accelrys products are being used to address next-generation sequencing analysis challenges by attending “Pipelining Your Next Generation Sequencing Data,” on Wednesday, April 21, 12:00pm in Track 3.
Visit us at booth #301-303 to learn more about our leading scientific informatics solutions.
Accelrys is the official Twitter sponsor for BioIT World Conference & Expo ’10, follow us (#BioIT10) for your chance to win an Apple iPad.
Deb Ausman, the editor of our customer newsmagazine, Molecular Connection, attendedIQPC Laboratory Informatics 2010along with me, and I asked her to share her thoughts on the conference.
This time last week, I was listening to the last talks at IQPC Lab Informatics. In my traditional communications role, I’ve depended on the true subject-matter experts to attend meetings and report back on what customers and competitors are saying. But to manage and editMolecular Connection, I need to participate more directly in those conversations—and my colleagues, like Dominic agree.
Laboratory Informatics was a nice opportunity to do some listening in. The key message was moving beyond paperless to a truly integrated lab. Main topics included reporting, CDS and SDMS integration, and deploying ELNs in analytical workflows from R&D through to development, validation, and execution. (Note: We have two articles in the Spring 2010Molecular Connectiondealing with these same topics).
Some of my personal observations follow, and I’m hoping to publish some tidbits from a few of the speakers/attendees in the near future.
I’m still amazed (as I was in 2008 when I returned to the R&D informatics space after a five-year hiatus) how much power customers now wield. Technology is no longer the stumbling block it was when I started with MDL in 1990. Even at this small conference, we saw solutions ranging from enterprise LIMS/ELN integration to cloud-based systems for next-gen sequencing to semantic web technology in a pharmaceutical neuroscience department. The important question today isn’t can we manage something electronically, it’s whether and how to manage it.
Michael Elliott, Day 1 chairperson at this meeting, has described the convergence in R&D informatics, specifically in systems such as ELN, LIMS, and SDMS. We saw examples that touted each of these applications as able to take on the duties of the others. I don’t dismiss the motivation to consolidate, but I question those presentations that seemed to be promoting standardization on a single app rather than a “best of breed,” integrated approach.
Many ELN/LIMS presenters had questions about archival. Speakers were confident in their ability to capture and store data. But they weren’t sure how long to keep it—and neither were their lawyers. Funny that after all the legal concerns about whether to even capture electronic records at all, legal is now hoping that they won’t have to keep all of them forever.
Vendors were plentiful. In fact, most of the attendees either had an ELN or were selling one. So why, then, did so many talks describe how to select or implement ELNs? It seems that particularly at a smaller conference of this type, it would be possible to engage the attendees (vendors and customers) in more fruitful conversations. Have any of you seen this done well?
ACS members love to come to San Francisco and this spring was no exception. While I have not seen report of the final numbers, attendance was expected to be near the all-time high, with almost 18,000 people registered to attend.
We had very good turnout for the CINF sessions and presented several sessions virtually for those who were unable to attend. I found of particular personal interest many of the papers in the Wednesday morning session titled "The Future of Scholarly Publishing." Microsoft gave a couple of talks during which they, among other things, introduced the Chem4Word add-in for Microsoft Word, and Peter Murray-Rust was not struck by lightning after he predicted the demise of all abstracting and indexing services.
Our terrific sponsors ensured that CINF continued its tradition of excellent networking opportunities, including three receptions and a luncheon. Now that I am CINF Chair these activities are not as carefree for me as they used to be. I worry that we’ll run out of food or Anchor Steam Beer or that the microphone won’t be on. But I still had a wonderful time catching up with old colleagues and meeting new ones. In keeping with the green chemistry theme of the overall ACS meeting, we opted for recycled/recyclable materials at our receptions.
Symyx was pleased to be able to once again offer two scholarships to students pursuing advanced degrees in chemical information and related sciences. [Editor's note: In July 2010 Symyx merged with Accelrys, Inc.) We had a record number of applicants; we’ll tell you more about the winners in future entries. Strolling through the poster session at the Sunday reception, I was very impressed with all the student submissions.
For those who held down the forts at home, I urge you to visit the CINF Web site to catch up on what you missed.
As I wrote last week, “Chemistry for a Sustainable World” was the theme of the ACS spring meeting. In this blog, I report on the research of 3 other speakers of the Monday morning session of CINF. All of these authors are trying to find ways to discover optimal materials from the huge selection of possibilities.
Heard of genomics? Proteomics? These methods generate a lotof data in the analysis of genes or proteins. Information management tools are needed to handle the large amounts of data. The goal, ultimately, is to be able to design new ones (genes or proteins) on the basis of the available information. The number of materials to search (the 'design space') is truly enormous. Searching for optimum materials effiently requires tools that were discussed by three of my fellow speakers in the session.
Prof. Krishna Rajan (Iowa State), discussed his "omics" approach to materials. In his presentation he discussed "a new alternative strategy, based on statistical learning. It systematically integrates diverse attributes of chemical and electronic structure descriptors of atoms with descriptors ... to capture complexity in crystal geometry and bonding. ... we have been able to discover ... the chemical design rules governing the stability of these compounds..." To me, this is one of the key objectives for computational materials science: the development of these design rules. Design rules, empirical evidence, atomic-level insight - call it what you will, this sort of approach is necessary to make custom-designed materials feasible.
Prof. Geoffrey Hutchison (U. Pittsburgh) really did talk about "Finding a needle through the haystack." He discussed the "reverse design problem." Sure, we can predict the properties of any material that we can think up. But what we really want to know is what material will give us these properties. His group uses a combination of database searching, computation, and genetic algorithm optimization to search the haystack. It's a very efficient way to search these huge design spaces.
Dr Berend Rinderspacher (US Army Research Lab) also discussed the reverse design problem. He pointed out that there are around 10200 compounds of a size typical for, e.g., electro-optical chromophores. He unveiled a general optimization algorithm based on an interpolation of property values, which has the additional advantage of handling multiple constraints; and showed applications to optimizing electro-optic chromophores and organo-metallic clusters.
Terrific work by all the speakers in this session, who are using all methods at their disposal - whether based on informatics or atomistic modeling - to come up with better ways of looking for better materials. Next blog: a summary of my own contribution to the session.
“Chemistry for a Sustainable World” was the theme of the ACS spring meeting. My own interests, of course, are in modeling, and more recently in high-throughput computation. The Monday morning session of CINF was devoted to the application of this to electronic and optical materials. The presentations included both methodological approaches to materials discover and applications to specific materials, with a focus on materials for alternative energy.
to help look for the best molecules possible for: organic photovoltaics to provide inexpensive solar cells, polymers for the membranes used in fuel cells for electricity generation, and how best to assemble the molecules to make those devices.
Uniquely, the project uses the IBM World Community Grid to sort through the myriad materials and perform these long, tedious calculations. You may remember this approach from the SETI (at) home, which was among the first to try this. This gives everyonethe chance to contribute to these research projects: you download software from their site, and it runs on your home computer like a screensaver: when your machine is idle, it’s contributing to the project. Prof. Aspuru-Guzik said that some folks are so enthusiastic that they actually purchase computers just to contribute resources to the project. It’s great to see this sort of commitment from folks who can probably never be individually recognized for their efforts.
I don’t want to make this blog too long, so great talks by Prof. Krishna Rajan (Iowa State), Prof. Geoffrey Hutchison (U of Pittsburgh), and Dr. Berend Rinderspacher (Army Research Labs) will be covered in the next blog.
I was also quite happy to see that the some of the themes in my presentation were echoed by the others – so I’m not out in left field after all! I’ll blog about my own talk later on, but here’s a quick summary: Like Prof. Aspuru-Guzik’s work we used high-throughput computation to explore new materials, but we were searching for improved Li-ion battery electrolytes. We developed a combinatorial library of leads, set up automated computations using Pipeline Pilot and semiempirical VAMP calculations, and examined the results for the best leads. Stay tuned for a detailed explanation and a link to the slides.
And keep an eye out, too, for the 2nd part of Michael Doyle's blog on Sustainabilty.
Attention ACS attendees! Russ Hillard will be showing reaction planning on the DiscoveryGate platform today (March 23) at noon PDT. The workshop will provide a sneak peak of the soon-to-be-released new DiscoveryGate application that includes access to high quality, curated reactions and chemical catalogs. Russ will also demonstrate the unique Isentris Reaction Planner for inspecting synthesis routes from over 5.6 million known transformations. The free workshop will be held in Moscone Center, Room 110 from noon to 2:30 p.m.