- Message from the Chair
- Letter from the Editor
- CINF Social Networking Events at the Fall 2016 ACS Meeting
- CINF Business Meetings
- Awards and Scholarships
- Committee Reports
- Book Review: You Could Look It Up
- Editors’ Corner
- Notes From Our Sponsors
- Technical Program Listing
- Technical Program with Abstracts
- 2016 CINF Officers and Functionaries
- Schedule of Future ACS National Meetings
Notes From Our Sponsors
Division of Chemical Information Sponsors Fall 2016
The American Chemical Society Division of Chemical Information is very fortunate to receive generous financial support from our sponsors. Their support allows us to maintain the high quality of the Division’s programming, to promote communication between members at social functions at the ACS Spring 2016 National Meeting in San Diego, CA, and to support other divisional activities during the year, including scholarships to graduate students in chemical Information.
The Division gratefully acknowledges contributions from the following sponsors:
Opportunities are available to sponsor Division of Chemical Information events, speakers, and material. Our sponsors are acknowledged on the CINF web site, in the Chemical Information Bulletin, on printed meeting materials, and at any events for which we use their contribution. For more information please review the sponsorship brochure at http://www. acscinf.org/PDF/CINF_Sponsorship_Brochure.pdf. Please feel free to contact me if you would like more information about supporting CINF.
Chair pro tem, Fundraising Committee 2016
Journal of Chemical Information and Modeling (ACS Publications)
The Journal of Chemical Information and Modeling is pleased to introduce a Special Issue focused on the “Community Structure-Activity Resource”. In collaboration with the Journal of Medicinal Chemistry, the journal also published a Virtual Issue on “Computational Methods for Drug Discovery and Design”. Additionally, the Journal of Chemical Information and Modeling has launched two new manuscript types: Application Note and Review. Application Note articles are informative peer-reviewed reports on novel software packages, databases, and web servers. Review articles are peer-reviewed topical overviews of general interest to the JCIM community. Please refer to the journal’s author guidelines for more details. For pre-submission inquiries, please email the journal at email@example.com.
Learn More about ACS Omega
ACS Omega, ACS’s newest open access journal, published its first articles earlier this summer. What makes ACS Omega unique? ACS Omega features and highlights quality research from all aspects of chemistry and features four prestigious co-editors from across the globe: Cornelia Bohne, Luis M. Liz-Marzán, Krishna N. Ganesh, and Deqing Zhang. Together they give the journal a unique global focus that promotes new ideas and research.
The journal also features expedited manuscript handling and simplified formatting requirements, allowing authors more time to focus on their research.
Publishing in ACS Omega is $2000, but membership and regional discounts are available. ACS Members receive a $500 discount, lowering the base price to $1500. Creative Commons CC-BY licenses are also available. Find out more by using our new ACS Omega Cost Calculator.
Last year, ACS Publications launched our Manuscript Transfer Service, allowing authors to easily have their manuscripts transferred to another journal based on recommendations from our editors. This service helps streamline the publications process.
Over the last few months, we have made improvements to this process. With the introduction of ACS Omega, authors have more options to find the best fit for their research.
Manuscript Transfer is an opt-in service. Authors will choose to opt-in during the submission process on ACS Paragon Plus.
If you have any questions, comments, or need any assistance, please do not hesitate to reach out to Michael Qiu, Library Relations Manager at M_Qiu@acs.org.
Royal Society of Chemistry
Celebrating 175 years of progress and people in the chemical sciences
As the oldest chemical society in the world, we’re proud to be celebrating our 175th anniversary this year.
From our origins as The Chemical Society in 1841, we have grown to become the professional body for more than 54,000 members in 125 countries.
In 2015, we published over 43,000 scholarly journal articles – a 20% increase on the year before.
We now invest around £4 million a year in chemistry education in the UK.
You can get involved with our 175th anniversary
As part of our anniversary celebrations, were asking our global community of members and supporters to dedicate 175 minutes to chemistry. From attending an event to supporting our campaigning activities to volunteering, there's a whole variety of ways to get involved.
If you or your library users would like to take part, we’ve put together a list of activities to get you started. Or, for some additional inspiration, you can read about others who have already taken part.
We'd love to know how you’ve spent your 175 minutes, so please share your stories via our website or on Twitter using #time4chem.
In other news … RSC Advances is going open access
Were making the world's largest chemistry journal gold open access. From its first issue in January 2017, RSC Advances will move to a gold open access (OA) model meaning more high-quality content available without subscription.
Since its launch in 2011, we've deliberately pushed the boundaries with RSC Advances, looking for new and unique ways to make the scientific developments we publish accessible to the widest possible audience.
The change will provide free access to a broader scope of high-quality work and offer new, affordable OA publishing options for authors around the world.
RSC Advances' article processing charge (APC) will be £750, one of the lowest in the industry. And for the first two years, this will be discounted to £500, with further discounts and waiver options also available.
Our aim is to support the scientific community and advance excellence in the chemical sciences. Converting a journal of this size cements our influence in OA publishing, putting us in a strong position to shape its future for the benefit of our community.
Bio-Rad Offers a Free ATR-IR & Raman Database
Bio-Rad KnowItAll ID Expert combines the world’s largest IR and Raman spectral database collections with the world’s fastest and most intelligent software for spectral identification.
As a member of CINF, you are eligible for a two-week trial of Bio-Rad’s KnowItAll ID Expert software along with their collection of 235,000 IR spectra and 13,000 Raman spectra.
At the end of the trial, you can continue to use the KnowItAll ID Expert software with a free 350 compound Sadtler database of ATR-IR and Raman spectra.
Register now at www.knowitall.com/trial and enter CODE 3CNZX
CAS, a Division of the American Chemical Society
CAS continues to provide unparalleled discoverability of chemistry with the recent launch of ChemZent. ChemZent is a new solution available for purchase in SciFinder that delivers the complete collection of approximately three million abstracts from Chemische Zentralblatt, the oldest compendium of chemistry abstracts dating from 1830-1969.
If you are a chemistry faculty member teaching organic chemistry this fall, CAS invites you to participate in our voluntary beta of a new education solution that leverages SciFinder to enhance teaching and learning of organic chemistry. Organized by the topics taught in the classroom, Chemistry Class Advantage harnesses the power of SciFinder through carefully architected problems aimed at enhancing an undergraduates' ability to use original literature to improve overall comprehension of organic chemistry fundamentals. The goal is to help students think more like researchers. Preview our short video, and visit the CAS booth in Philadelphia to learn more.
CAS also strengthened its commitment to science and innovation selecting 26 outstanding international scientists to participate in the 2016 SciFinder Future Leaders Program. The SciFinder Future Leaders program will be held August 15-20 in Columbus, OH and provides selected international Ph.D. students and postdoctoral researchers’ opportunities to collaborate with CAS scientists, innovators and business leaders. Visit the CAS website for dates and times of the various technical presentations given by past and present SciFinder Future Leaders.
Dedicated to the ACS vision of improving people’s lives through the transforming power of chemistry, the CAS team of highly trained scientists finds, collects, and organizes all publicly disclosed substance information, creating the world’s most valuable collection of content that is vital to innovation worldwide. Scientific researchers, patent professionals and business leaders around the world rely on a suite of research solutions from CAS that enables discovery and facilitate workflows to fuel tomorrow’s innovation.
EPA National Center for Computational Toxicology: The iCSS Chemistry Dashboard – A New Online Resource for Environmental Scientists
A new web application, released by computational toxicology researchers within the Environmental Protection Agency (EPA), is a primary hub for navigating chemistry data related to environmental toxicology. The data and information available via the iCSS Chemistry Dashboard (https://comptox.epa.gov) supports scientists in their research and investigations of environmental chemicals. The dashboard provides access to expertly curated experimental chemical property data and, when data are not available, has used modern computational modeling approaches to fill in the gaps. Such chemical property data are essential in a number of EPA research efforts, specifically for the development of environmental exposure and toxicity models. But now the data, the properties and a collection of additional resources have been brought together in one application to serve scientists around the world. How much data? Over 700,000 chemicals and approaching 10,000,000 experimental and predicted chemical properties are available via a web search, downloadable at the click of a button and even viewable on your favorite smartphone.
Figure 1: The Home Page for the Chemistry Dashboard
The dashboard is a new app in the armory of computational toxicologists developed by the EPA and is being developed as a central connection point to integrate across various other applications. This hub will be connected not only to other EPA tools that have been developed over the years, but also will link across many agency resources and to an array of public domain databases. The vast majority of EPA projects ultimately link to chemical substances and structures, whether they are identified by “Registry Numbers”, by systematic nomenclature or common names, or ideally in formats that are amenable to computational modeling for the purposes of prediction.
The new dashboard has been available for only a couple of months and is already garnering positive feedback from its users. New data, functionality and capabilities are already in development with the intention to seamlessly provide regular updates. Especially of interest to the users is a way for each user to inform the project team of any issues they see in the data, at a chemical by chemical level, so that this “crowdsourced feedback” can be used to improve the data for all users.
Software development is structured under an agile methodology and updates to both data and functionality will occur on a regular basis. Presently in testing is providing access to data regarding NCCT’s Toxcast in vitro data and information regarding how specific chemicals are used within products. Of particular interest may be the detailed “Model Report” regarding a specific prediction model, its performance characteristics for a specific chemical, and applicability domain details for that chemical. A picture is worth a thousand words and the Figure below should illustrate the available details.
Figure 2: A Model Report for the prediction of logP for a particular chemical.
The report shows the overall performance of the model using 5-fold cross-validation
as well as five nearest neighbors from the training set
While the dashboard is being developed to support environmental chemistry in particular we encourage all scientists to make use of the application and the available data. All chemistry data will be made available under Open Data licenses and an application programming interface is under development for third party integrations. We welcome your feedback and encourage you to check back regularly for updates to both data and functionality as the service expands.
Thomson Reuters announces its newest innovation in scientific intelligence: Drug Research Advisor – Target Druggability, launching in Q1 2017
The three key decision-making phases of preclinical drug development have changed little over the decades:
Target Identification and validation
Drug Design & Hit screening
Lead optimization & DMPK review
However, the landscape in which these phases exist has changed dramatically in just the past 10 years. Contributing factors include the growth of NGS technologies, increased regulatory requirements around animal testing, Standard of Care benchmarking, and biomarkers, among others.
These new circumstances require researchers to deepen their understanding in the areas of integrated diseases; target mechanisms; drug design and pipeline; and patient population and variations. They also need accessible tools allowing them to apply common workflows and keep research moving efficiently.
Thomson Reuters’ IP & Science expert consultants are designing three application suites to meet the complex needs of drug development professionals:
Drug Research Advisor
Clinical Research Advisor
Disease Research Advisor
Figure 1: The Research Advisor suites from Thomson Reuters are workflow-based applications
with curated content designed to address the changing needs of the drug development community
The Disease Research Advisor and Clinical Research Advisor suites include several critical applications to support drug development, including Key Pathway Advisor (Disease Research Advisor), and Precision Medicine Intelligence and Cortellis Clinical Trials Intelligence (Clinical Research Advisor).
Thomson Reuters will launch Target Druggability, the first of the Drug Research Advisor suite’s three applications, in Q1 2017, with an early access program in 2016 for Integrity customers. Leveraging three collaborative applications, Drug Research Advisor will integrate the major steps of your preclinical research into a single cloud based workflow. Using the latest visualizations and analytics, you will be able to interrogate all required manually curated content types in one space, enabling faster access to trusted decisions.
Target Druggability supports the first step of your drug discovery process: target identification, assessment and validation. By combining state of the art visualizations with ranking and scoring algorithms, Target Druggability will help you to find and validate your next target ahead of the competition. Two additional applications Drug Design and DMPK Reviewer are anticipated in late 2017 and 2018 respectively.
[For more information, to take part in the early access program, or book a demonstration please contact Leo Lafferty-Whyte (Leo.Lafferty-Whyte@ThomsonReuters.com) or Montse del Fresno (Montse.DelFresno@ThomsonReuters.com).
Thieme Chemistry Releases Science of Synthesis 4.4 Containing Domino Transformations and Latest Updates
With the release of Science of Synthesis 4.4, Thieme Chemistry expands its definitive knowledge base to include significant knowledge updates as well as two new reference library volumes on domino transformations in organic synthesis.
The latest addition to the Science of Synthesis reference library, Applications of Domino Transformations in Organic Synthesis (Vols. 1 and 2), edited by Scott A. Snyder, highlights the current state of the art in the rapidly changing field of domino/cascade-based transformations. The two volumes are organized by the core type of reaction used to initiate the domino event. Volume 1 covers polyene/cation-π cyclizations, the synthesis of polyether natural products by polyepoxide ring-opening, metathesis, radical, and metal-mediated reactions, and non-radical skeletal rearrangements. Volume 2 focuses on pericyclic reactions, for example sigmatropic shifts and ene reactions. Alkylative dearomatization reactions, additions to non-activated alkenes (e.g., halocyclizations), activated alkenes (e.g., Michael reactions, enamine/enol ether reactions), and to C=O and C=N bonds are also covered in this volume.
To ensure that the unique synthetic methodology tool continues to offers the most current and reliable information on chemical transformations, Science of Synthesis 4.4 includes knowledge updates comprising a total of 500 printed pages. Among the highlights of the latest knowledge update are new insights on the synthesis and applications of organometallic complexes of platinum and on the applications of organometallic complexes of iridium. A significant update on the synthesis of 1,2,3-triazoles focuses on the addition of azides to alkynes and alkenes in “click chemistry", which has received much interest over the past few years. Furthermore, the recently expanded knowledge base includes updates on the synthesis of phthalazines and quinazolines. Both nitrogen heterocycle classes have been a recent focus of attention from the pharmaceutical industry. Highlights of the current update also include updates on the syntheses of various non-aromatic phosphorus-containing heterocycles, oxygen- and phosphorus-substituted alkynes, and nitrogen-substituted alkynes. The update on nitrosoalkenes covers new methods for the synthesis of these generally unstable compounds along with their applications, particularly in cycloadditions and 1,4-additions. A series of updates on the synthesis of haloalkanes rounds off the latest knowledge updates, covering synthesis by substitution of hydrogen atoms, metals or carbon functionalities, and other halogens or oxygen functionalities, as well as by addition across carbon-carbon multiple bonds. Contributors to the latest SoS Knowledge Update include A. Nomoto and A. Ogawa; H. Li and C. Mazet; A. C. Tomé; T. J. Hagen and T. R. Helgren; F.-A. Kang and S.-M. Yang; M. H. Larsen, M. Cacciarini, and M. Brøndsted Nielsen; K. Banert; H.-U. Reissig and R. Zimmer; G. Keglevich and A. Grün; J. Iskra and S. S. Murphree; M. C. Elliott and B. A. Saleh; F. V. Singh and T. Wirth; and U. Hennecke.
Science of Synthesis continues to be updated following established editorial processes with clearly defined criteria and discerning standards for method selection. New content will continually be added to the digital version, which prevails as the most up-to-date evaluated digital reference work available, reflecting the latest developments in synthetic methodology. All content is available with full text and graphics and can be searched by structure and reaction type.
DrugPatentWatch Announces New Features
In response to user requests, DrugPatentWatch now features email alerts. You can set up alerts for new drug approvals, addition or expiration of patents, Paragraph IV challenges, and other critical business information.
The new email alerts add to other value-added features such as data export and flexible flat-rate pricing. Data sets include US and International patent data, expired and active patents, Supplementary Protection Certificates, suppliers, formulation, and more.
As a new CINF sponsor, DrugPatentWatch is offering CINF members a 25% bonus: Get a free 3 month extension with the purchase of a one-year subscription. Contact admin@DrugPatentWatch.com and mention the CINF Fall 2016 offer to take advantage of this time limited offer.
DrugPatentWatch provides actionable business intelligence on small-molecule drugs and the 110,000 global patents covering them. Since its founding in 2002, DrugPatentWatch has been cited by CNN, NEJM, Nature Journals, and many other leading publications.
Use cases for the database include:
Branded pharmaceutical firms seeking competitive intelligence
Generic and API manufacturers seeking knowledge of which drugs to develop
Wholesalers seeking advance notice of patent expiry to avoid over-stocking off-patent drugs
Healthcare payers seeking to project and manage future budgets