Technical Program

CINF Technical Program Highlights

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I would like to thank all of the organizers, speakers, and poster presenters who contributed to the New Orleans Meeting. I heard many compliments throughout the week and hope those that attended were as equally impressed with the session line-ups as I was. I would also like to thank the many CINF sponsors whose contributions enhance our Division programming. I hope you will take the opportunity to read the various symposium reports in this issue that have been submitted by some of our New Orleans organizers.

Two of our sessions were recorded as part of the ACS Presentations on Demand program and will be made available to registered attendees soon (http://presentations.acs.org/common/default.aspx). The sessions were:

  • Linking Bioinformatic Data and Cheminformatic Data Scholarly
  • Communication: New Models, New Media, New Metrics

Looking forward to Indianapolis

As I am finishing the scheduling of symposia for the Meeting in Indianapolis this fall, we have another wide-ranging program of over 100 presentations in addition to 18 posters designated for Sci-Mix. A major highlight will be the Herman Skolnik Award Symposium in honor of Dr. Richard “Dick” Cramer on Tuesday, September 10, 2013. The symposium will proceed as follows:

Morning session R. CramerOrganizer, B. MasekPresiding

8:30 Introductory Remarks
8:35 Adventures in CoMFAland. R. D. Clark
9:05  Adventures in drug discovery: For now we see through a glass, darkly. R. C. Glen
9:35 Three paradigm shifts in computer-assisted drug design: The inventors and by-standers. Y. C. Martin
10:05  Intermission
10:20 Look back at 3D-QSAR and Dick Cramer. A. J. Hopfinger
10:50 Evolution of QSAR from regression analysis to physical modeling. A. N. Jain
11:20 Scientific analysis of baseball performance. D. W. Smith

Afternoon session R. Cramer, Organizer, T. Stouch, Presiding

2:00 Introductory Remarks
2:05 Synthesis planning: Something about reactions, representation, relationships, and reasoning. W.T. Wipke
2:35 Think local, act global: Some challenges in cheminformatics and drug research. T. I. Oprea
3:05 Intermission
3:20 From library design to off-target prediction: A wide array of topomer applications. B. Wendt
3:50 Whole template CoMFA: The QSAR grail? R. D. Cramer
4:35 Award Presentation.

 

Proposed CINF Program for the Fall 2013 ACS National Meeting

Back to the Future: Print Resources in a Digital World Grace Baysinger graceb@stanford.edu
Before and After Lab: Instructing Students in 'Non-chemical' Research Skills Andrea Twiss-Brooks atbrooks@uchicago.edu
Charles Huber huber@library.ucsb.edu
Chemistry on Tablet Computers David Martinsen d_martinsen@acs.org
Martin Braendle braendle@chem.ethz.ch
CINF Scholarship for Scientific Excellence Guenter Grethe ggrethe@att.net
Computational Profiling and Repositioning as Promising New Ways of Drug Development Andrew Hopkins andrew.lee.hopkins@mac.com
Violeta Isabel Perez Nueno pereznueno@harmonicpharma.com
Current Challenges in Cheminformatics: Exploiting Information and Knowledge in Structured and Unstructured Environments Neil Kirby nkirby@dow.com
Dirk Tomandl FreddieM007@gmx.de
Exchangeable Molecular and Analytical Data Formats and Their Importance in Facilitating Data Exchange Antony Williams tony27587@gmail.com
Robert Lancashire robert.lancashire@uwimona.edu.jm
General Papers Jeremy Garritano jgarrita@purdue.edu
Graduate Student Research Symposium in Cheminformatics, Information Science, and Library Science Gary Wiggins wiggins@indiana.edu
Herman Skolnik Award Symposium Richard Cramer cramer@tripos.com

Integrative Chemogenomics Knowledge Mining Using NIH Open Access Resources

Rajarshi Guha rajarshi.guha@gmail.com
Tudor Oprea toprea@salud.unm.edu
Paul Clemons pclemons@broadinstitute.org
Joint CINF-CSA Trust Symposium: Semantic Technologies in Translational Medicine and Drug Discovery David Wild registrations@wild-ideas.org
Jan Kuras jankuras@hotmail.com
Role and Value of Social Networking in Advancing the Chemical Sciences Antony John Williams tony27587@gmail.com
Jennifer Maclachlan pidgirl@gmail.com
Sci-Mix Jeremy Garritano jgarrita@purdue.edu
Science-Based Policy Development in the Environment, Food, Health, and Transport Sectors William Town bill.town@kilmorie.com
 

I look forward to seeing many of you in Indianapolis. Registration and housing for the Fall Meeting will open on May 29, 2013.

Future Plans

The Spring 2014 Meeting will be held in Dallas, TX, March 16-20. The theme of the Dallas meeting will be Chemistry and Materials for Energy. I will be handing over the reins to Erin Bolstad of ChemAxon, CINF Program Chair for 2014, and will be assisting her in the transition. Abstract submission will most likely occur in September-November, 2013. In the coming months, we will be soliciting potential symposia organizers and session topics. If you are interested in organizing a symposium for the Dallas meeting, please feel free to contact me at jgarrita@purdue.edu.

Jeremy Garritano, Chair, CINF Program Committee

Library Cafes, Intellectual Commons and Virtual Services

Charting New Routes for Users into Research Libraries

On April 7 we kicked off the ACS Meeting with “Library Cafes, Intellectual Commons and Virtual Services, Oh My! Charting New Routes for Users into Research Libraries,” an all-day symposium organized by Leah McEwen and Teri Vogel featuring eleven speakers, librarians and publishers who shared their knowledge and experience with creating new routes into research libraries. Most of the speakers joined us in person and several presenters delivered their talks remotely, which worked out pretty well.

Special thanks go to ACS Publications for financially supporting the symposium and to Dave Martinsen for his invaluable technical assistance with the remote presentations.

Nevenka Zdravkovska, speaking remotely from the University of Maryland, led off the morning with a discussion about the continuing trend of eliminating and/or consolidating branch libraries. She is the author of Academic Branch Libraries in Changing Times[1] and touched briefly on some of the research for her book, as well as some updates since. Nevenka compared the numbers of branch libraries among ARL institutions from 1983, 1999, and 2010, and in that time the number of chemistry branch libraries have decreased. Out of the 101 ARL libraries she reviewed, 20 had chemistry branch libraries, down from 37 in the 1983 survey - and there have been additional closures since. She observed that the number of music branch libraries remains strong while the chemistry libraries have closed at a faster rate. In one of the highlights of the talk, she discussed a 1949 letter from her chemistry department on why they wanted to keep the library physically located in the department. The faculty were concerned they would lose the accessibility and quality service if they lost their branch library in favor of a common science library. Nevenka also pointed out some of the reasons behind the closing and consolidation of branch libraries, citing Jeremy Garritano’s 2007 article on the state of chemistry libraries[2] and a 2010 ACRL committee report on academic library trends[3]. All science librarians at the University of Maryland are currently working on a report, Library Services to Support Scientific Research, due in May.

Andrea Twiss-Brooks gave us an update on how the University of Chicago is transforming space in their science libraries for scientific computing, discovery and learning. Their guiding principles: develop a programmatic framework, build partnerships, support programmatic needs, and be flexible. Earlier, they repurposed a microform reading room into the Kathleen A. Zar Room, a teaching and meeting space with movable furniture. Another project, though not in her library, was the TECHB@R, collaboration with campus IT to provide technical support beyond what the library staff can offer to users. They have a circulation terminal to check out equipment, and both the groups use the space for workshops. More recently, they upgraded the Zar Room to serve as a Research Computing Center Visualization Laboratory. This is a new program, and Andrea’s library provides a space to help support it while also enhancing their campus visibility. They added high performance computing and a 3D projector for data set visualizations, and introduced a library-hosted lecture series. Space also opened up in the library with the reduction of the reference collection and transfer of all print journals that were online to the new Mansueto Library. This created an opportunity for what Andrea highlighted as the final library-campus collaboration, a computer science instructional lab. It is modular to allow flexibility for the space to be configured into larger or smaller classrooms.

University of Washington’s Susanne Redalje presented on her campus efforts to connect with users and bring them into the library. Libraries want to leverage innovation, technological advances, and opportunity, and also continue to demonstrate relevance and meet needs identified by any reports or assessments. The UW Libraries are creating spaces and services designed to bring users back, and Susanne shared several of those projects with us. The first was the Research Commons, a space to meet faculty and student needs for support of data-driven research, interdisciplinary studies, and digital scholarship. The space is flexible: everything moves and the configuration of individual and group stations changes daily. Graduate funding information, a design desk, rooms for group study reservation and presentation spaces, and data services are among the services offered. Librarians and researchers are also using the space for events, including instruction sessions (some recorded). One such event, Scholars’ Studios, has students giving five-minute lightning talks around themes like “sustainability” or “northwest.” From their assessment to date, feedback has been positive though they do not yet have a “normal”: the group and quiet spaces are a premium and partnering with Graduate Services has been valuable. Susanne also told us that the graduate students appreciate the networking opportunities and diversity of services the Research Commons has provided, and that additional services may be needed for international students. Though one goal of the space was to support the interdisciplinary work, the chemistry people were just forced to use it after closing of the chemistry library. She also told us about the three new interactive classrooms for the undergraduate library. They have been designed to support active learning, and faculty can request the space for individual sessions up to the entire quarter. Again, response has been mostly positive, though there are concerns about ongoing costs, including staff, equipment, and time, as well as communicating with users. They are also applying what they have learned to improve spaces in other campus libraries.

Instead of space changes, Erja Kajosalo focused on the librarian-centered changes they have made with their transition at MIT Libraries from a traditional library organization to a more functional model. They reorganized in 2010, moving away from the hierarchical branch library silos. There were catalysts for the change. The research had become increasingly interdisciplinary, most of the faculty and students regularly use more than one campus library, and the collection expenditures shifted from mostly print to mostly, but not entirely, digital in a relatively short period of time. And like many other libraries, budget cuts were another driver for the reorganization, which is complete but still evolving. There are now five functional groups, including “Liaisons for Departments, Labs and Centers.” The liaisons are covering more areas, including the many interdisciplinary labs and centers on campus, and there are multiple models in play. Some liaisons do not cover collections development for their areas, while a group of liaisons might support a particular department/lab/center. There are currently 14 FTE for liaisons, but 27 librarians that have liaison assignments. Erja reported on the successes and challenges of their new model of split assignments. It has improved service and allows them to focus on library strategic initiatives and institutional priorities, and they also have a user experience group and assessment team in place now. However, with no heads of libraries anymore, there are sometimes questions about who to contact when certain issues arise. While there is more collaboration among liaisons and they can leverage the shared needs and values of their user groups, there has also been less face-to-face contact with users, and scheduling time for liaison collaboration has been more difficult.

In a slides-free presentation, Kiyomi Deards spoke about some of the approaches she has taken for reaching out to her departments at the University of Nebraska Lincoln, which weren’t well served in previous years. Her focus has been on building relationships with her user groups, so even if someone doesn’t need her services now, they will remember her if they need in the future. To this end, she tries to attend at least one department seminar a quarter to help maintain a presence. She also has lunch with the undergraduate and graduate recruiters once or twice a year to keep up with what’s going on the departments. One thing that Kiyomi has noticed in our profession is the amount of librarian self-doubt, something she never saw when she was working as a chemist. She advises that librarians with subject expertise not hide it, and in fact that they make sure that their users groups are aware of that expertise.

The closing of the Physical Sciences Library at Cornell (PSL) has been discussed at previous meetings, and at this symposium we had two presentations, both remote, on some of the recent service and website innovations at PSL. The challenge, as Jill Wilson noted, was how to still be relevant without a physical library. The redesigned website focuses on the essential services and resources, with new features. One of these is the Virtual Shelf Browser (VSB) (http://stackview.library.cornell.edu), a reinvention of a “classic” that was lost when the books were moved out. For their ACS on Campus program (http://acsoncampus.acs.org/past-events/#cu) a small group of faculty and graduate students were involved in customizing the modules. Along with a la carte services like instruction, consultations, open-ended hospitality events (“Cookies with Grads”), and embedded librarianship, the PSL is developing new services to meet the needs of their users. A current focus has been around issues of scholarly communication that go “beyond the article.” The librarians hosted a 2-day workshop on speaking skills, bringing in experts to work with students on techniques like developing elevator speeches. Graduate student input has also been incorporated into an upcoming event on public communication for graduate students that will cover elevator speeches, poster presentations, etiquette, dressing for conferences and business dinners, and more. While the first workshops were created for the chemistry students, PubCon (The Public Speaking Development Conference for Graduate Students at Cornell) will be open to all graduate students.

The morning sessions concluded with a talk from ACS Publications’ Steve Hansen, who was presenting in place of Sara Rouhi. Steve highlighted their outreach efforts to libraries and academic departments, and the shared service missions of their organization and libraries in supporting research, scholarship, and teaching. As part of their effort to broaden information competency skills, they have made the ACS Style Guide[4] (not just the Reference section) available online (http://pubs.acs.org/isbn/9780841239999) for their Publications and Academic Core+ customers as well as for their ChemWorx users. They are also in the process of digitizing the Supporting Information from the 1970-1995 content that was previously available only in microform: more than 800,000 pages for more than 50,000 articles. It should all be online by the end of 2013, and there will not be an added charge for current Legacy Archives customers. Steve also talked about the just-launched ChemWorx (http://www.acschemworx.com), a tool to keep track of references, collaborate, and share documents. While these services exist elsewhere, ACS wanted to create something that would integrate them within a single interface. On the teaching and learning front, ACS launched their Publishing Your Research 101 (http://pubs.acs.org/page/publish-research/episode-1.html) video series in May 2011, and, 60,000 video views later, are about to release the tenth and final video. Steve concluded the presentation with a mention of ACS on Campus (http://acsoncampus.acs.org), which many in the audience had already hosted on their campus. In 2012, more than 2600 students and 100 faculty members attended one of the 23 campus visits.

The afternoon session focused on online information tools to reach research and teaching libraries. Susan Henderson started off with an overview of the Cambridge Crystallographic Data Centre (CCDC) (http://www.ccdc.cam.ac.uk/pages/Home.aspx). They continue to heavily subsidize the cost of Cambridge Structural Database (CSD) for academics (http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/pages/CSDSystem.aspx), and more libraries have adopted site-wide licenses since the introduction of WebCSD, which does not have the installation requirements of the DVD version (http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/WebCSD.aspx). They also offer free software and services like Mercury for crystal structure visualization, and anyone can have access to the original deposited crystal data regardless of subscription. CCDC is in the process of replacing their current CSD format (ASER), legacy data, and systems. This will reduce the amount of developer time spent on redundancies and maintaining their homegrown software. Also on the horizon is a major upgrade to the WebCSD database that will add new search functionality. Once the ASER format is replaced, it will enable CCDC to make further improvements to CSD that should improve the user experience and provide better, faster data. Another feature that Susan highlighted is CSD X-Press, a WebCSD service that offers early access to newly published crystal structures prior to being fully curated by the CCDC editors. They are also linking to other collections of chemical data; ChemSpider and PubChem substances have links back to WebCSD if they are in the database, and links from RSC, IUCr, and Elsevier journal citations to the CCDC structures. Also coming soon is CSD-searching integrated into Wavefunction’s iSpartan molecular modeling app for iOS devices.

The ChemEd WikiHyperglossary (WHG) (http://whg.chemeddl.org) was the topic of Robert Belford’s (University of Arkansas at Little Rock) presentation. He gave a brief history of Information and Communication Technologies (ICTs), their development in the digital age from the World Wide Web to social web to semantic web, and the challenges that free agent or DIY learners face. The WHG is a glossary-generating program that uses social semantic information literacy technology to query terms in a document and return data from external sources like ChemSpider, ChemEd DL, and the Protein Data Bank. Canonical definitions are coupled with social definitions; there may be a non-editable IUPAC definition, along with up to four wiki-generated definitions that can be tailored for specific audiences. Appropriate background knowledge can be embedded for reading comprehension. Robert showed some videos to give us a better sense of the WHG in action. You choose a glossary, select text or a URL, and your document is returned with links to definitions, or links to ChemSpider.

In his talk about wiki-based chemistry resources Antony Williams (Royal Society of Chemistry) started off by asking how many of those in the audience have managed wikis, or created or edited content. Beyond the basic definition, wikis can be a place to connect and collaborate, for discussion and constructive conflict, and for community engagement. With one project to curate the Wikipedia entries for the 200 top selling drugs, Antony and others involved came across errors with structures and names, incorrect associations with names or structures, incorrect database links, property data errors, and CAS Number validation issues. They ran into challenges with CAS over using SciFinder to validate the Registry Numbers, but after some discussion CAS gave the dataset to Wikipedia to validate the numbers for the chemicals and drugs. This was a beneficial outcome for all involved. As part of the curation process, once the ChemBox or DrugBox for an entry has been validated, robots on the site will prevent further editing by automatically reverting back to the validated data. There are also gaps in the chemical information on Wikipedia; entries for drugs, but not necessarily for the scientists who developed them, for example. Because of Wikipedia’s rules about conflicts of interest and notability, Antony noted that adding porn stars to Wikipedia can be easier than adding scientists. He concluded with an overview of other chemistry wiki projects. There is work to expand Wikipedia content for minerals, polymers, and reactions. ChemSpider Reactions is in development, and it will integrate ChemSpider SyntheticPages (http://cssp.chemspider.com) and several RSC databases. ScientistsDB (http://www.scientistsdb.com) is a wiki that allows scientists to create and maintain their own wiki pages and use widgets to embed content from YouTube, Twitter, Facebook, Mendeley and other sites that make up their profile. There are also related wikis for science databases and mobile applications, and the RSC Learn Chemistry (http://www.rsc.org/learn-chemistry) wiki for secondary and undergraduate education resources is another one that is looking for more content. It includes substance pages with a simpler interface than ChemSpider, plus teaching resources like lab experiments, tutorials, and quizzes. They are also working on a chemical structure collection that they will donate to anyone who wants to link to Wikipedia by a chemical (and you should contact Antony if you are interested).

Dianne Dietrich at Cornell University closed out the presentations with her talk about more of the work on the technical side of the Physical Sciences Library (PSL) (http://physicalsciences.library.cornell.edu). One of their most significant projects has been CuLLR, short for Curated List of Library Resources, the librarians’ tool to display key resources for astronomy, chemistry and physics, divided by sub discipline. Dianne and Leah McEwen have separate pages set up on the PSL homepage to retrieve annotated lists of databases, e-book collections, and e-journals. Work on the library website is iterative and done in programming sprints. Every six to eight weeks, the PSL librarians “borrow” a programmer from the Libraries IT Division for a three-day sprint, at which time he essentially belongs to PSL to work on their projects.

We concluded the symposium with an open discussion and Q&A on several topics, including Wikipedia and web discovery systems. Thank you to everyone who attended and participated.

Slides for some presentations are posted at: /node/413#Sc

Teri Vogel, Symposium Co-Organizer



[1] Zdravkovska, N. Academic Branch Libraries in Changing Times; Chandos Publishing, Oxford, 2011.

[2] Garritano, J. R. Current and future status of chemistry collections and chemistry libraries at ARL institutions. Iss. Sci. Tech. Librar. 2007, 50. DOI: 10.5062/F4222RQP (accessed online April 26, 2013).

[3] ACRL Research Planning and Review Committee. 2012 top ten trends in academic libraries: a review of the trends and issues affecting academic libraries in higher education. Coll. Res. Libr. News. 2012, 73 (6). 311-320. URL: http://crln.acrl.org/content/73/6/311.full (accessed online April 26, 2013).

[4] Coghill, A. M.; Garson, L. R. Eds. The ACS Style Guide; American Chemical Society: Washington, DC, 2006. URL: http://pubs.acs.org/isbn/9780841239999 (accessed online April 26, 2013).

 

 

Scholarly Communication: New Models, New Media, New Metrics

The Symposium on “Scholarly Communication: New Models, New Media, New Metrics” featured twelve speakers all presenting a perspective on different aspects of the evolving world of scholarly communication. This symposium was organized by David Martinsen, Colin Batchelor, and Bill Town.

Bob Belford from the University of Arkansas at Little Rock kicked off the symposium with a description of the online ConfChem conferences developed by the Division of Chemical Education's Committee on Computers in Chemical Education (CCCE). These conferences started pre-web, with papers posted on a gopher server, and discussions via a listserv. In more recent times, the conferences migrated to a Drupal environment, with discussions appended to the papers as comments. Two new and ongoing projects were presented, a social tagging infrastructure to enable folksonomy indexing of the archives, and an intercollegiate OnLine Chemistry Course (OLCC) in Cheminformatics that will be offered in 2014. This will be the 6th OLCC since 1996 and although an OLCC can be massive, they are a different paradigm for online education than the Massive Open Online Courses (MOOCs) that are currently garnering so much attention. With the Cheminformatics OLCC the CCCE will be pioneering new ways to utilize social and semantic web technologies for intercollegiate teaching and learning.

Colin Batchelor of RSC (Royal Society of Chemistry) gave a nice picture of the tools and technologies the RSC is using to enhance the RSC archive with the same semantic and structure enrichment as is done with the current content. Using Hadoop methods, they are able to process the content and apply the technologies in a reasonable amount of time. These techniques will work nicely on the born-digital material, but the tools will need to be refined to be applied to the scanned pages.

Several talks could be grouped under the topic of quality assessment of research data and enabling reproducibility of experiments, both wet labs and in silico experiments. Rob Chirico from NIST/Boulder discussed the enhancements to the ThermoML data checking techniques, an environment that, through cooperation with several publishers and journals, discovers potential problems and ultimately improves the quality of published thermodynamic measurements. Greg Landrum of Novartis presented a survey of recent publications and stories around experimental methods that could not be reproduced, and urged journal publishers to take steps to improve the reproducibility of published results through more publication of data and use of cheminformatics techniques to evaluate the results, as appropriate. Gerhard Klimeck from Purdue University described NanoHUB, a platform that allows researchers to post data and algorithms in order to promote both reproducibility and reuse of data. Researchers can analyze posted data with their own algorithms, and can also use published algorithms to check their own data. The site is used in both teaching and research settings. Finally, David Martinsen from American Chemical Society described the work of the NISO/NFAIS Supplementary Journal Article Material Working Groups, who established recommended practices for publishing supplemental materials. High on the list of recommendations were metadata to enable association of the supplemental material files with the associated articles, to indicate whether or not the material had been peer reviewed, as well as to develop plans for preservation/archiving of the files.

Daphne Grecchi from Thomson Reuters described the new Data Citation Index (DCI). This Index is one of the new metrics emerging in scholarly communication. Receiving appropriate credit for their contributions is seen as one of the motivations for researchers to publish their primary research data. Archiving and sharing the data outputs of grant-funded research is beginning to be mandated by a number of funding agencies worldwide. If scientists saw a data metric, akin to the impact factor or H-index, they might be more willing to publish their primary data. Thomson Reuters is working with a number of established data repositories to register their existence in the DCI, and then to count citations to the data repositories, and specific data in the data repositories. Thomson Reuters will use the insights learned in handling the initial data to inform the incorporation of additional repositories in the future.

Judy Chen of American Chemical Society described some of the ways in which ACS surveyed active researchers, including graduate students, postdocs, faculty and scientists, through campus visits, through hosting of researchers at its headquarters in Washington, DC, and through online surveys, to help determine the features and functionality of the new workflow tool, ACS ChemWorx that was launched on March 27th. ACS ChemWorx provides a unified environment that facilitates the research process by providing tools to import, manage and search one’s existing reference library; store, markup, and highlight PDFs; manage research activities via groups, projects, tasks and calendars; share one’s reference citations and files with collaborators; cite references without leaving Microsoft Word or LateX; and track citations of articles. The tools provide some interesting functions not available previously through the ACS Publications website, such as usage metrics on an author’s published ACS journal articles and free full-text access to the ACS Style Guide.

Matt Straiges of the Royal Society of Chemistry discussed the RSC Gold-for-Gold program. This Open Access program is designed to allow subscribers to the Gold subscription package for RSC journals to credit the entire subscription fee against the author publication charges (APCs) to pay for open access for their RSC articles. In 2012, the UK pilot was a way for institutions to encourage researchers to begin to comply with the Finch Report recommendations for Gold Open Access in the UK. Recently, the program has been expanded to all other areas of the world.

Roger Schenck from CAS (Chemical Abstracts Service) presented a talk entitled “We’re not in Kansas anymore.” After first assuring the audience that CAS and SciFinder are indeed still available in Kansas, he described how CAS has adjusted as the model of scholarly communication has changed. As more articles are published in different versions (accepted, ahead of print and traditional journal issues), as more patents are being published worldwide, and as more substances are covered in each patent, CAS has leveraged new algorithms and new workflows to enable the scientists curating the databases to keep up with the flow of information.

Antony Williams of Royal Society of Chemistry described some of the new metrics that are emerging to assess the contributions of scientists to the scientific enterprise. Companies like Altmetrics, Plum Analytics, and ImpactStory seek to measure blog, twitter, and news media references to journal articles. Where available, article usage from the publisher website can be included as well. In this new world, Williams encouraged scientists to take advantage of social media to establish reputations via these alternate metrics. In order to encourage community contributions to ChemSpider they will begin to offer badges to top contributors. Tony also mentioned #RealTimeChem, a twitter hashtag to network with other chemists, as well as a weeklong contest, beginning on April 22, #RealTimeChemWeek.

In past CINF symposia about scientific communication, we have usually focused on publication-based communication and social media. We have largely ignored the art of oral presentations. Brian Malow, a science comedian, gave a special presentation at the end of the day. He described how he has used humor to communicate science to scientists and non-scientists alike, and offered tips to audience members as they think about communicating science in oral presentations. Knowing your science is paramount, but understanding your audience, translating your science to terms that can be understood by them, and practicing your presentation are all important aspects of communication. This was a welcome, entertaining ending to a long day of intensive presentations.

David Martinsen, Symposium Co-Organizer

Food for Thought: Alternative Careers in Chemistry

This session, organized by Donna Wrublewski, Patricia Meindl, and Dana Antonucci, had seven speakers who ranged from librarians to publishers to grant workers. One common theme was how all of these presenters took a hard look at their skills during their graduate studies and took control of their futures.

Vincent Scalfani from the University of Alabama first did a PhD in block copolymers, but decided that his future did not necessarily include a lab. He looked at the skills he had learned during his schooling and found that while chemistry and lab techniques were important skills, he had also developed technical writing, teaching, literature search and problem solving skills as well. He has turned all of his skills into valuable assets as a Science Librarian. He understands the research cycle and can bring that into how he deals with his liaison duties promoting data management or bringing new technologies into the library and his university.

Lily Khidr did a PhD in biochemistry, but then decided to pursue a job in publishing instead of staying in her field. She first worked for Nature Publishing and learned quite a bit about the editing and the publishing cycle. Her skill set includes a broad scientific background, outreach and communication to the public, leadership skills, and the ability to work in cross-matrix groups. She now is a publisher at Elsevier and enjoys the challenges of bringing new products to the market and dealing with all the demands this brings. This makes me think of the Queen in Through the Looking Glass who says “sometimes I've believed as many as six impossible things before breakfast” - although I think Lily actually does those six impossible things!

Colin Batchelor was our third speaker and he brought his perspective as a cheminformatics specialist. He began with a PhD in molecular Rydberg dynamics and found his transferable skills to be the ability to communicate his science to the public as well as diverse programming skills.  He began his post PhD career at the Royal Society of Chemistry as a technical editor on Physical Chemistry Chemical Physics (PCCP) and Faraday Discussions which included copy editing, proofreading, and issue mockup. Then he moved on to become a Senior Informatics Analyst helping bring Project Prospect to life. Colin is now working with ChemSpider and OpenPhacts, advancing publishing to include not only the journal articles, but also the data behind them to the researchers.

Svetla Baykoucheva began her education in Bulgaria and during her PhD studies she started translating various materials from English into Bulgarian to make them more available to the scientists there. Among her translations were some of Eugene Garfield’s Current Contents essays as well. She had a varied research career working at labs in France and the US. Svetla went back to school while working at Kent State University and got her MLIS in 1997. She worked as a reference librarian at the ACS library and was the editor of the Chemical Information Bulletin for 6 years. Svetla is now Head of the White Memorial Chemistry Library at the University of Maryland where she can use her extensive knowledge to help her researchers navigate the rising tide of information.

Our last two speakers each went a different way even though they were friends at university! Rebecca Boudreaux was very proactive during her undergraduate years expanding her knowledge out of the classroom: she did departmental research projects, NSF sponsored programs, and summer jobs at Princeton and MIT. These opportunities helped her decide more clearly what she wanted to do for her PhD. During her PhD studies she switched supervisors and learnt to take control of her own career. She applied for scholarships that would teach her new skills such as finance. While in grad school, she and some grad colleagues started a biotech firm. She was the CFO for 4 years and needed to learn many new skills and a different language: accounting! Then she went back to school to finish her PhD, but found that she really had enjoyed building the company and the problem solving that went along with it. So she began to work as a consultant to other companies.  Eventually, she worked with Oberon Fuels who produce dimethylether as an alternative fuel source. She is now the President of the company! Her message to our attendees was “You are the CEO of your career.” Find ways to develop more than just your science skills – seek professional development opportunities, build and maintain your network, give back to the community (sometimes this can also give back to you in unexpected ways) and be persistent. She also recommends two books:

  1. Strengths based leadership: great leaders, teams, and why people follow.
    By Tom Rath and Barry Conchie. 2008. ISBN: 9781595620255.
  2. What I wish I knew when I was 20: a crash course on making your place in the world
    By Tina Lynn Seelig. 2009. ISBN: 9780061735196.

Our final speaker (via Google chat) was Ticora Jones who is now a Program Coordinator for United States Agency for International Development (US AID). She enjoyed doing science as a graduate student, but knew she was also interested in people and how systems transform. So she looked for activities outside the lab that she could get involved in such as public policy and career development for grad students. Once she graduated and did a postdoc, she applied for a congressional fellowship and was thrust into the world of politics during an election: “like drinking from a fire hose.” After that heady experience she applied for a US AID fellowship that helped people define problems and work to solutions. Her field was creating science and technology programs: some of which have grown from two people to an office of forty! She is now a program coordinator and finds a key skill is to be able to define problems tightly and to get people to the table to work on these. Other skills include listening and being flexible, being able to develop relationships, ability to communicate and to bring food: everyone loves cookies! To be successful in this area of international development, you really need to know yourself and be a people person. She encourages everyone to go look for fellowships or volunteer opportunities to find out more about who you are and to hone new skill sets. ImageOh, and get involved!!

Patricia Meindl, Symposium Co-Organizer 

 

 

 

 

 

 

 

FoodInformatics: Applications of Chemical Information to Food Chemistry

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The symposium took place on Monday, April 8, 2013 from 1:30 PM until approximately 5:30 PM in the New Orleans Morial Convention Center. The symposium was part of the ACS Meeting theme: Chemistry of Energy & Food. The main goal of the symposium was to continue encouraging the application, i.e., “repositioning” of chemoinformatic methods, commonly used in the pharmaceutical industry, to the food chemistry field. This goal is in line with the expansion of the boundaries of chemical information and the repurposing of food chemical databases for health-related benefits. The symposium was divided in two major parts: 1) theory and scope of chemical information and 2) food chemistry applications using chemoinformatic tools. Eight speakers from academia, industry and other research groups shared their leading expertise and vision of this emerging and promising area with about 40 attendees.

Gerald Maggiora (University of Arizona and the Translational Genomics Research Institute, United States) opened the symposium with an overview of chemical informatics pointing out that many applications have been focused for pharmaceutical research. Dr. Maggiora covered the general approaches to represent molecules and emphasized the major impact of molecular representation on many applications and interpretations of chemical information. He raised the important point that some descriptors are not amenable to describe numerical or categorical variables and the prominent examples are descriptors related with food chemistry such as taste and flavor. Dr. Maggiora mentioned that fuzzy methods can be conveniently applied to describe odors and fragrances, which are very complex in nature.

Jean-Louis Reymond (University of Berne, Switzerland) presented an approach to define the chemical space of flavors and fragrances. First, he summarized advances in the development and visualization of the Chemical Universe Database GDB, an impressive collection of virtual compounds well-known in the drug discovery field. Then, Dr. Reymond presented the major results of a chemoinformatic analysis of Superscent and Flavornet using the same approaches that his group has employed to navigate through GDB. In particular, he discussed an analysis of atom count and visualization of the chemical space covered by FF (Flavor and Fragrances) compounds.

Alberto Del Rio (University of Bologna, Italy) highlighted the significant role of food component natural compounds in epigenetic and metabolic pathways. Dr. Del Rio presented the concepts of nutriepigenomics and nutrimetabolomics, providing specific examples of dietary components that after metabolism are implicated in epigenetic events. He discussed ongoing efforts in his lab to use computational approaches with emphasis on pharmacophore-based techniques to systematically track molecular mechanisms involved in nutriepigenomics and nutrimetabolomics. In conclusion, Dr. Del Rio emphasized the need for comprehensive public databases of food chemicals that are readily accessible for drug discovery projects.

Quoc-Tuan Do (Greenpharma, France) explained the concept and principles of reverse pharmacognosy, highlighting the crucial role of chemoinformatic techniques, such as inverse screening to speed up the process of identifying the specific molecule (or molecules) responsible for the biological activity of an organism. Dr. Quoc-Tuan presented two successful examples of reverse pharmacognosy using Selnergy, a tool developed at Greenpharma to predict interaction energies of a ligand with a target protein based on docking. From his presentation it was clear that the principles of reverse pharmacognosy can be adapted to identify potential health-related benefits of food supplements.

Sebastian E. Ahnert (University of Cambridge, United Kingdom) could not present his paper due to unavoidable travel conflicts.

Christina L. Cole (United States Pharmacopeial Convention) described the major features of the Food Chemicals Codex (FCC), which is an online resource that puts together more than one thousand international standards for the identity and purity of food ingredients. She also elaborated on the integration of the information of the Reference Standards of the United States Pharmacopeia (USP) into the monographs of the Food Chemicals Codex. Dr. Cole presented an appealing spectrum and interplay between foods, food additives, functional food ingredients, dietary supplements, excipients and drugs. FCC is a clear example of the integration of compound database management of food chemicals.

David Evans (Elsevier, Switzerland) spoke about the progress in the development of the Reaxys database with particular emphasis on the retrieval of information related to food chemistry. Starting from a case study of food chemistry literature, Dr. Evans showed the features of Reaxys to extract information pertinent to chemical structures, physicochemical properties, chemical reactions, spectra, use and handling of chemicals. He also presented the visualization tools in the database to filter the information and links to external databases either public or in-house.

Helene Hopfer (University of California Davis, United States) provided an example of the application of multivariate statistical and visualization methods to analyze trace metal compositions in wine storage at different packing configurations and temperatures. Sensory, chemical and physical properties were analyzed. Just as in pharmaceutical applications, these data were analyzed with multivariate statistical methods. Canonical variate analysis plots of sensory data, such as aroma and flavor, were presented. Her talk was an excellent example of food chemistry that uses principal component analysis as a data visualization tool.

Piotr Minkiewicz (University of Warmia and Mazury in Olsztyn, Olsztyn, Poland) closed the symposium presenting the results of a bioinformatics study aimed at analyzing the distribution of epitopic fragments of the chicken egg allergens in the universal proteome. The rationale of this work was that the existence of common epitopes in proteins of different species can cause the appearance of cross reactivity. The BIOPEP database was used in this study. This comprehensive sequence database, developed by Dr. Minkiewicz and collaborators, can be searched online (http://www.uwm.edu.pl/biochemia/index.php/pl/biopep). This study exemplifies one of the most active research areas in food chemistry that uses bioinformatics and cheminformatics tools, namely the identification of allergenic proteins in foods.

Our goal of bringing together experts from chemical information and food chemistry fields was fully accomplished. The presenters and attendees interacted and initiated potential collaborations, making this symposium a seed in the development of the FoodInformatics field.

José Medina-Franco and Karina Martinez-Mayorga, Symposium Organizers

Public Databases Serving the Chemistry Community

How do you find a reaction of interest? How do you find a molecule that may have activity against a target you are working on? How do you synthesize that molecule? How do you find the sequence of that target? How do you find a crystal structure or NMR spectrum of a compound? It seems that almost every day biologists and chemists increasingly make use of public resources on the Internet to answer these and many more questions. These resources are likely predominantly databases. How, you might add, would we survive (or at least do our jobs) if we did not have access to these resources? At the ACS Meeting in New Orleans we had the opportunity to meet many of the people involved in developing and maintaining such databases, as well as those thinking beyond what we have now and addressing such topics as quality, the future, and new technologies.

The morning session was opened with Evan Bolton (National Center for Biotechnology Information, NIH, United States) presenting “PubChem: A community driven resource.” He described how PubChem is an open archive that is used globally for people to push data whether small molecules or increasingly RNAi’s. To date there are 47 million CIDs (PubChem Compound Identifiers), and 650,000 assays and 1.8 million molecules have bioactivity results. PubChem is also accessible via the PUG (Power User Gateway) and has various widgets for mining data.

Markus Sitzmann (National Cancer Institute, NIH, United States) then presented onNCI/CADD chemical structure Web services.” He described the chemical ID resolver launched in 2009 which is most widely used by Eli Lilly. The NCI chemical structure database has 84.6 million unique structures and they are working on a new database with 141.7 million unique structures. In addition, the group is working on several web apps that will be accessible by iPad.

In the talk titled “ChemSpider: Disseminating data and enabling an abundance of chemistry platforms” Antony Williams (Royal Society of Chemistry, United States) described the many projects which his group is involved, in ranging from mobile apps to consortia projects providing resources for the chemistry community both in the UK and elsewhere. These initiatives include Open PHACTS which is a triple store registering public and private facts, PharmaSEA which is a project to de-replicate natural products, and the National Chemical Database Service, which is a UK project providing access to a series of commercial databases and prediction services and will ultimately deliver a repository for data generated by the UK academic community. (slideshare).

Yanli Wang (National Center for Biotechnology Information, NIH, United States) then provided an overview of “PubChem BioAssay: A public database for chemical biology data.” She showed the growth in records and reported over 40,000 compounds with bioactivity <1 uM. To date 177 chemical probes have been identified. The database covers 8000 targets and 2000 organisms.

Gary Battle (European Bioinformatics Institute, United Kingdom) then presented “Chemistry-related resources at the Protein Data Bank in Europe.” He described the Protein Data Bank in Europe and how they have a strong focus on ligands and tools for chemists. He gave examples of molecules with incorrect ligand geometry and also cited a recent paper that described 20% of structures as having geometric errors (The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures. J. Comput.-Aided Mol. Des. 2012, 26, 169-183).

Egon Willighagen (Maastricht University, The Netherlands) then presented “Architecture for an open science molecular compound database.” He described Open Notebook science, RDF graphs and Nanopub.org. (slideshare).

The afternoon session began with Julien Thibault (University of Utah, United States) speaking on Local and remote tracking of molecular dynamics data for global dissemination,” which described the iBiomes integrated biomolecular simulator and the iRoDS rule-orientated data management system.

In the next presentation titled “Chemical science that underpins the Reaxys database” Juergen Swienty-Busch (Elsevier Information Systems, Switzerland) discussed the recent advances they have made in order to support the daily workflow of a research chemist. The database started from the early publication of Beilstein in 1881 which collated 1,500 compounds over 2,200 pages and is now the Reaxys database covering chemical reactions from over 16,000 periodicals.

Valentina Eigner-Pitto (InfoChem, Germany) then described “ChemReact: A free database containing more than 524,000 reactions available at your fingertips.” She explained how this represents the most comprehensive free resource available today, and on a Mobile App! Interestingly, a plot that showed the reaction type with frequency appeared to show a power law. During discussions it was found that this was something that other groups had noticed, but it has not been widely disseminated.

Sean Ekins (Collaborations in Chemistry, United States) then delivered a lecture on behalf of Christopher Southan (TW2Informatics, Sweden) “Navigating between patents, papers, abstracts, and databases using public sources and tools.” He described how such navigation was possible due to ChEMBL’s capture of SAR from journals, the deposition of three major automated patent extractions (SureChem, IBM and SCRIPDB) in PubChem for over 15 million structures, open tools such as chemicalize.org, OPSIN, and OSCAR, which enable the conversion of IUPAC names or images to structures, and the indexing of chemical terms (e.g. InChIKeys) that turn Google searches into a merged global repository of 40 to 50 million structures. (slideshare).

Colin Batchelor (Royal Society of Chemistry, United Kingdom) then described ChemSpider reactions: Delivering a free community resource of chemical syntheses.” This was a work in progress report regarding the work of the Royal Society of Chemistry to create an online resource of hundreds of thousands of reactions. The original source data that is to be unveiled will result from the PhD research of Daniel Lowe (originally at the University of Cambridge, Unilever School of Informatics and now at NextMove Software). (slideshare).

Michael Kappler (Roche, United States) presented the final talk of the day on “Intuitive and integrated browsing of reactions, structures, and citations: The Roche experience.” He described how they could not get data out of their CambridgeSoft ELN and created instead a unified data model leveraging Pipeline Pilot and Reaxys. He mentioned how they had 27 informaticians at Roche working on the project, and it took seven months to migrate 99.5% of all reactions.

Day 2 began with Noel O’Boyle (NextMove Software, United Kingdom) “Universal SMILES: Finally, a canonical SMILES string?” He discussed how to use the InChI’s canonical labels to derive a canonical SMILES string in a straightforward way and the performance of these methods. (slideshare).

Next, Laura Guasch (National Cancer Institute, NIH, United States) talked about “Analysis of tautomerism in databases of commercially available compounds.” She reported on the tautomerism analysis in a large database of commercially available compounds to investigate how many cases there are of the same chemical being sold as different products (at possibly different prices), and to test the tautomerism definition of the widely used chemoinformatics toolkit, CACTVS. She reported on thousands of cases where at least two products are listed as different compounds in the Aldrich Market Select (AMS) database from ChemNavigator/Sigma-Aldrich.

Colin Batchelor (Royal Society of Chemistry, United Kingdom) reported on the RSC’s Chemical Validation and Standardization Platform (CVSP) and their efforts to use algorithmic checking on chemical compound representations to try and provide a potential path to quality-conscious databases. The CVSP platform checks chemicals using a set of rules such as hypervalency, charge-imbalance, absent stereo, etc. and uses algorithms to convert submitted structure representations into standardized representations such as those expected by the FDA for their substance registry system. The system, when released, will be available for the community to use. (slideshare).

Sean Ekins (Collaborations in Chemistry, United States) then elaborated on “Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates.” He described recently published efforts (Drug Discovery Today 2013, 18, 58-70) to find the structures for repurposing candidates provided by the pharmaceutical industry to the National Center for Advancing Translational Sciences (US) and Medical Research Council (UK) initiatives. He also described efforts to make the structures identified available publically and analyze them in silico to identify new uses. (slideshare).

Juergen Swienty-Busch (Elsevier Information Systems, Germany) then reviewed “One size fits all or how to find the needle in the haystack?” He described a workflow that used Pathway Studio, Reaxys medicinal chemistry to design molecules with good ADME properties, and PharmaPendium to prioritize the drug pipeline. He also mentioned that Reaxys and PubChem overlap by 20%.

Alex Clark (Molecular Materials Informatics, Canada) presented the final talk entitled “Pistoia Alliance AppStore: Apps for life sciences R&D.” The app strategy of the Pistoia Alliance was introduced: the precompetitive organization is exploring ways to encourage the uptake of mobile apps for life sciences R&D, and has released its own catalog of relevant apps. Future directions for the project were discussed. (figshare).

In summing up, the presentations described a broad array of databases and efforts that are enriching the chemistry community and will likely be a starting point for future ACS presentations and research.

Sean Ekins and Antony Williams, Symposium Organizers

 

Advances in Virtual High-Throughput Screening

Virtual high-throughput screening is widely used in drug discovery to identify potential molecules to test from the massive drug-like chemistry space. Approaches may be structure- or ligand-based, and increasingly tools are being developed to facilitate and validate such strategies. At the ACS meeting in New Orleans we had the opportunity to meet many of the people involved in developing and applying such virtual high-throughput screening approaches.

The session was begun by Carsten Detering (BioSolveIT, United States) who described “Setting up a discovery pipeline in KNIME and PipelinePilot: High-throughput de novo design utilizing gigantic virtual chemistry spaces.” He described a ROCS shape search of 1.2 x 107 compounds in a minute and a Pfizer virtual screen of 3 x 1012 molecules in 10-15 minutes. An additional example was provided with Bayer, in which 116 of 172 molecules were plant-active compounds.

Frank Boeckler (Eberhard Karls University, Germany) discussed “New targets addressed by DEKOIS 2.0: Demanding evaluation kits for objective in-silico screening.” This automated process enables creating tailor-made decoy sets for any given sets of bioactives. It facilitates a target-dependent validation of docking algorithms and scoring functions, helping to save time and resources (www.dekois.com).

Evan Bolton (National Center for Biotechnology Information, NIH, United States) lectured on “PubChem3D: A virtual screening platform.” PubChem3D is an extension of PubChem resources to include a 3D layer, providing users with new capabilities to search, subset, visualize, analyze, and download data. With the ability to uncover latent structure-activity relationships of chemical structures while complementing 2D similarity analysis approaches, PubChem3D represents a new resource for scientists to exploit when exploring the biological annotations in PubChem.

Sean Ekins (Collaborative Drug Discovery, United States) then presentedDual-event machine learning models to accelerate drug discovery.” He described how cytotoxicity and bioactivity data were combined to produce dual-event Bayesian models (using Discovery Studio) for identifying compounds with activity against M. tuberculosis and a relative lack of cytotoxicity versus Vero cells. Over 38,000 compounds were virtually screened from different libraries and 17 of 106 predicted hits were empirically shown to be active. In one example, a GSK antimalarials library was virtually screened and 5 of 7 predicted hits were active versus M. tuberculosis, leading to one molecule being tested in vivo. (slideshare).

Vladimir Poroikov (Orekhovich Institute of Biomedical Chemistry, Russian Federation) subsequently presented “Virtual high-throughput screening of novel pharmacological agents based on PASS predictions.” The robustness of the PASS algorithm for heterogeneous datasets has been shown widely. PASS is used to estimate qualitative (yes/no) predictions of biological activity spectra for over 4000 biological activities.

Finally, Simon Krige (Cresset Biomolecular Discovery, United Kingdom) discussed “How GPUs can find your next hit: Accelerating virtual screening with OpenCL.” He described how OpenCL is about 40 times faster for a GPU versus a CPU and 25 times cheaper. For example, a single NVidia or AMD graphics card can be used and has the same screening performance as more than 40 modern CPU cores. Such a dramatic speed increase means that screening a few million compounds can be done overnight using a single desktop box with 4 GPUs, compared with using a Linux cluster. A small cluster equipped with GPU coprocessors can be used to screen virtual libraries of tens or hundreds of millions of molecules. Such databases were previously accessible only to 2D methods.

These presentations by virtual screening software developers and scientists involved in applications of these technologies suggest that virtual high-throughput screening may be increasingly utilized to accelerate drug discovery efforts.

Sean Ekins and Joel Freundlich, Symposium Organizers

Computational De Novo Protein and Peptide Design

Although this symposium was scheduled for Wednesday afternoon, we had sizeable interest and attendance due to the significance of the topic and excellence of the speakers. The emphasis on the development of biologics as drugs has increased dramatically over the last few years. In fact it is well accepted that biologic drugs will drive pharmaceutical future market growth. For example, biologics represent over 30 percent of Abbott’s development pipeline, while Roche, obtained two-thirds of its pharma sales in 2010 from biologics (a report by MedCity News, November 20, 2012).

Biologics are specifically being developed for use in cancer, diabetes, rheumatoid arthritis, and orthopedics. Examples include Abbott’s Humira, Amgen’s Enbrel, and Biogen Idec’s Rituxin as representative best-selling biologics.

It is with this in mind that Francisco Hernandez-Guzman (Accelrys, United States) began our session with “Novel in silico prediction algorithms for the design of stable and more effective proteins.” Dr Hernandez-Guzman discussed new computational tools available from Accelrys to calculate the energetic effects of mutations on protein stability and protein-protein binding affinity including pH dependence, and use of these methods for successful protein design. He presented a validation example for the method examining binding affinity of OMTKY3 inhibition of proteinase B residues with 19 P1 residue mutations, and an in silico design of an IgG antibody with enhanced pH selective binding to improve its serum half life.

Woody Sherman (Schrödinger, United States) followed with a discussion of “Advanced structural modeling of biologics with BioLuminate.” Bioluminate is Schrödinger's new product that provides for computational protein-protein docking (Piper), antibody modeling, long loop predictions and protein mutational studies. Dr. Sherman presented examples illustrating prediction of thermal stability and mutational effects on protein-protein binding energy with the barnase/barstar complex; thermal stability of SH3 domain mutants; and CDR antibody modeling predictions and de novo approaches to H3 loop modeling.

Enrico Purisima (National Research Council of Canada) rounded out the session with a presentation on using computational methods of directed evolution to enhance affinity maturation. Dr. Purisima’s lab has used a combination of three in silico methods (SIE, FoldX and Rosetta) to redesign antibodies to enhance their interactions and affinities to VEGF-A and HER2. The designed antibodies were then tested with experimental screening methods using surface plasmon resonance, which resulted in redesign of the binding interface.

The symposium demonstrated the usefulness and potential contribution of computational methodologies to modeling, predicting, and redesigning protein-protein interactions with applications to the design of biologics (antibodies).

Rachelle Bienstock, Symposium Organizer

Multidisciplinary Program Planning Group

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By all accounts, the 245th ACS National Meeting in New Orleans, April 7 – 11, 2013, was a great success with an attendance of over 15,000, including about 5,000 students. Unquestionably, part of the success was due to the location, but an excellent program with the theme “Chemistry of Energy and Food,” selected fittingly for New Orleans by MPPG, certainly played an important role. Organized by Professor Emeritus James N. Seiber, Environmental Toxicology at UC Davis, sixteen divisions presented twenty eight symposia associated with the theme including CINF with a symposium “Foodinformatics: Applications of Chemical Information to Food Chemistry” organized by Jose Medina-Franco and Karina Martinez Mayorga. The thematic symposium provided a small monetary reward in addition to the wide visibility of CINF listed on the eye-catching flyer symbolizing the meeting’s theme. Richard Love from ACS did an enormous job of bringing everything together.

MPPG was also involved in the selection of the speakers for “The Kavli Foundation Innovation in Chemistry Lecture” and the new “The Kavli Foundation Emerging Leader in Chemistry Lecture.” Both outstanding lectures were presented to a full house with the majority being young chemists. Daniel G. Nocera, Patterson Rockwood Professor of Energy, Harvard University, talked about “The artificial leaf” and Christy L Haynes, University of Minnesota, described her research on “Biological and ecological toxicity of engineered nanomaterials.” The Kavli Foundation agreed to continue the “Emerging Leader in Chemistry Lecture” for researchers under the age of 40 through 2016. Divisions will soon be solicited to send speaker nominations for the “Emerging Leader Lecture” series for the Dallas meeting to MPPG. Each Division can nominate two candidates and any nominations from CINF certainly will help the Division’s visibility.

The plenary session organized by Jim Seiber, presented again to a very large audience, consisted of four presentations by eminent scientists addressing both aspects of the theme: Peter Schieberle, Technical University of München, “The chemistry of food flavors: Simply pleasure or beyond? John Floros, Kansas State University, “Feeding the world through science and technology: A look into our future food system,” Harrison Dillon, Solazyme, Inc., “Renewable oil technologies platform for bio-based products,” and Cesar Vega, Mars Botanical, “The kitchen as laboratory: Building bridges between science and the non-scientist.” If you did not have the chance to attend the plenary session, you certainly missed something.

At the General Meeting of MPPG in New Orleans, Professor Robert Weiss, University of Akron, theme organizer for the Indianapolis meeting in September 2013, outlined the thematic program and announced the slate of plenary and Kavli Lecture speakers. Based on this information we can look forward to a very interesting program. I might mention that the Indianapolis race track will be part of it. Don’t miss the program announcements in C&EN.

The future of thematic programming at ACS meetings looks bright. More and more technical divisions organize symposia related to the theme of a meeting, often cosponsored by other divisions indicating the interdisciplinary nature of chemistry. We definitely have seen a strong upwards trend in the last few meetings. As per charter, themes for the next three years have been approved and organizers are in place for 2014 and 2015. The Program Committee of CINF should look closely at the themes and available synopses, and work together with the thematic program chairs and to organize companion symposia. Any symposium within a given theme will provide valuable publicity to the Division.

Here are the themes for future meetings:

  • S2014  Dallas, TX: Chemistry and Materials for Energy, thematic program chairs Michelle Buchanan, Oak Ridge National Lab, buchananmv@ornl.gov and Nitash Balsara, UC Berkeley, nbalsara@berkeley.edu
  • F2014 San Francisco, CA: Chemistry and Global, thematic program chair Robin Rogers, University of Alabama, rdrogers@as.ua.edu
  • S2015 Denver, CO: Chemical Resources: Extraction, Refining and Conservation, thematic program chair TBD
  • F2015 Boston, MA: A History of Innovations: From Discovery to Application, thematic program chair TBD
  • S2016 San Diego, CA: Computers in Chemistry (tentative), thematic program chair TBD
  • F2016 Philadelphia, PA: Chemistry and Education (tentative), thematic program chair TBD
  • S2017 San Francisco, CA: Water and Chemistry (proposed), thematic program chair TBD
  • F2017 Washington, DC: Chemistry and Globalization (proposed), thematic program chair TBD.

The CINF Program Chair will be notified about the details of these themes as soon as they become available.

Guenter Grethe, CINF representative to Multidisciplinary Program Planning Group

Join Us Again in Indianapolis

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Image credit: hhttp://portal.acs.org/portal/PublicWebSite/meetings/fall-2013/index.htm

Registration & Housing will open May 29, 2013