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Chemical Information BULLETIN Chemical Information BULLETIN Spring 2011 Volume 63 No. 1 Anaheim Chemical Information Bulletin Vol. 63(1) Spring 2011 Chemical Information Bulletin A Publication of the Division of Chemical Information of the ACS Volume 63 No. 1 (Spring) 2011 (updated March 24, 2011) David Martinsen, Editor American Chemical Society [email protected] In This Issue Message from the Chair 3 Letter from the Editor 4 CINF Sponsorship 4 CINF at the ACS National Meeting Technical Program Highlights 5 Committee Meetings and Social Events 7 CINF Symposia 8 Technical Program Listing (short) 9 Technical Program Listing with abstracts 14 Committee Report Communications & Publications 40 Awards – Calls for nominations 42 Interviews James L. Mullins 45 Michael Gordin 50 Book Reviews: Scientific Writing 57 Product Announcements 58 CINF Officers 66 Cover design by Mark Luchetti ISSN: 0364‐1910 Chemical Information Bulletin, ©Copyright 2011 by the Division of Chemical Information of the American Chemical Society. 2 Chemical Information Bulletin Vol. 63(1) Spring 2011 Message from the Chair It is a great honor to begin my tenure as Chair of the ACS Division of Chemical Information in 2011, the International Year of Chemistry. Yet while there is great excitement that comes with this momentous time for chemists worldwide, the continued malaise of the global economy engenders both uncertainty and hesitancy. It is in such uncertain times that participation in CINF makes all the more sense, whether it for networking to find a new job or honing one's skills to keep a current job. According to the U.S. Bureau of Labor Statistics, 70% of jobs are found through networking. Networking with colleagues in CINF and related ACS Divisions such as the Division of Computers in Chemistry (COMP) is a primary benefit of membership in CINF and attending of CINF events. The strong scientific programs that have been assembled by current CINF Program Chair Rachelle Bienstock and her predecessor Rajarshi Guha (CINF Chair Elect) provide another powerful reason to attend CINF meetings. Another significant reason to attend CINF events is that its members (present company excluded) are simply delightful human beings: dedicated, motivated, intelligent, charming, unpretentious, and interesting people. If you have not been involved in CINF events, I urge you to do so. We start out with the Long Range Planning Meeting and breakfast on Saturday March 26th foollowed immediately by committee meetings until noon, a luncheon at noon, and the Executive Committee Meeting in the afternoon. There is a Welcoming Reception on Sunday, Harry’s Party on Monday, the CINF Luncheon on Tuesday followed by the CINF Reception Tuesday evening.. Everyone is welcome to attend any or all of these events (except for the Executive Committee Meeting). Finally, I must thank all the recent CINF Chairs for their tremendous help and support: Dave Martinsen, Svetlana Korolev, and Carmen Nitsche are simply amazing. That said, I owe the biggest debt to Carmen, CINF Past Chair. Her dedication to CINF is truly inspiring, and her gracious help and guidance over the past year has been greatly appreciated. I look forward to seeing you in Anaheim! Warmest regards, Gregory M. Banik, Ph.D., Chair ACS Division of Chemical Information (CINF) 3 Chemical Information Bulletin Vol. 63(1) Spring 2011 Letter from the Editor I would simply like to thank all those who made contributions to this issue of the Chemical Information Bulletin. Svetla Baykoucheva provided two thought‐provoking interviews and Bob Buntrock contributed several book reviews. Our new division chair, Greg Banik, shared his thoughts on the year (welcome, Greg!). Also included are highlights from the technical program from our program chair, Rachelle Beinstock, as well as the technical program itself. Be sure to check out the product announcements from our sponsors, as well as the information about submissions for awards. Thanks to Mark Luchetti for the cover page design. Finally, I would also recognize the efforts of our webmaster, Danielle Dennie, who designed the templates for the e‐CIB and flowed all of the content seamlessly into the site (well, at least it looked seamless to me). Dave Martinsen Guest Editor CINF Sponsors Spring 2011 March 2011 The American Chemical Society Division of Chemical Information (CINF) is very fortunate to receive generous financial support from our sponsors to maintain the high quality of the Division’s programming and to promote communication between members at social functions at the ACS Spring 2011 National Meeting in Anaheim, CA, and to support other divisional activities during the year, including scholarships to graduate students in Chemical Information. The Division gratefully acknowledges contribution from the following sponsors: Gold: FIZ CHEMIE Berlin Silver: Bio‐Rad Laboratories InfoChem RSC Publishing Bronze: Accelrys ACS Publications CambridgeSoft Thieme Publishers 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 your contribution. Please feel free to contact me if you would like more information about supporting CINF. Graham Douglas Chair, Fundraising Committee Email: [email protected] Tel: 510‐407‐0769 The ACS CINF Division is a non‐profit tax‐exempt organization with taxpayer ID no. 52‐6054220. 4 Chemical Information Bulletin Vol. 63(1) Spring 2011 Technical Program Highlights ACS Chemical Information Division (CINF) Spring, 2011 ACS National Meeting Anaheim, CA (March 27‐31) Dr. Martin Walker has organized a very special symposium for this Spring Anaheim meeting in honor of his mentor, Dr. James Hendrickson, "Fifty Years of Computers in Organic Chemistry: A Symposium in Honor of James B. Hendrickson". Dr. Hendrikson, Professor Emeritus of Chemistry, Brandeis University, was a pioneer in the field of computer‐aided organic synthesis design and was one of the early visionaries in this field. The designer of the programs SYNGEN and WebReactions, much current work in the field is built on the early work of his research group. Many of the successful students who trained with Dr. Hendrickson over his long career, or those whose wwork was built on ideas and concepts originating from Dr. Hendrickson's work, will be speaking in this symposium including Dr. Paul A. Wender, Bergstom Professor in Chemistry, Stanford University; Dr. Phil S. Baran, Professor, Scripps Research Institute; Dr. Valentina Eigner‐Pitto, InfoChem GmbH and Dr. Orr Ravitz, SimBioSys Inc. CINF was ahead of the Golden Globe awards this year when Dr. Steve Bachrach and Dr. Henry Rzepa planned our symposium "Internet and Chemistry: Social Networking". Use of the internet is pervasive and this symposium will focus on how it can be effectively ussed to promote the exchange of chemical ideas and chemical information. The symposium will feature presentations by Dr. Peter Murray‐Rust on "Collaborative Agile Internet Projects: The Green Chain Reaction" and Dr. Antony Williams, the developer of the successful and highly useful ChemSpider, ass well as presentations on the CAS Registry by Dr. Roger Schenck, "Publishing and Consuming Scientific Literature in a Digital, Device Agnostic World" by Dr. David Martinsen (ACS) and OpenTox by Dr. D.A. Gallagher. Dr. X. Simon Wang, has organized a symposium on "Natural Products and Drug Discovery" which will feature some interesting talks on screening traditional Indoneesian herbs by Dr. D. Barlow, and identifying antiviral leads from nature for common cold and flu treatment by Dr. J. M. Rollinger, as well as presentations on cheminformatic analysis of natural product data by Dr. Jose Medina‐Franco’s group and data mining by Drs. Baker and Fourches with Dr. Alex Tropsha. Discoveries in the area of natural product cancer treatment will be presented by Dr. Lawrence Hurley, and natural product 5Ht‐1A inhibitors will be discussed by Dr. X. Simon Wang. A discussion on patentinng traditional medicines from natural products will be presented as well by Drs. Zabliski and Schenck. Drs. Maciej Haranczyk and Jose Medina‐Franco have organized "Integration of Combinatorial Chemistry with Cheminformatics: Current Trends and Future Directions in Drug Discovery and Material Science". This symposium features presentations by Dr. Dimitris Agrafiotis and Dr. W. Zheng on combinatorial library design and presentations on high throughput screening by Dr. Peter Shenkin. There will also be presentations on managing combinatorial libraries by Dr. Carsten Detering and fragment based design by Dr. Miereles. We are thankful to the CSA Trust for cosponsoring, and Drs. Irina Sens and Peter Rusch for organizing “Open Data, Open Science, Open Knowledge” ffeaturing presentations on visual search in 5 Chemical Information Bulletin Vol. 63(1) Spring 2011 scientific research data by Dr. Sens, curated scientific data resources by Dr. C.R. Groom and Open Data by Peter Murray‐Rust. Leah Solla, Robert McFarland, Norah Xiao have organized "Data Archiving, E‐Science and Primary Data", which features presentations on Librarian 2.0 data management (Blanton‐Kent), PubChem (S. Swamidass), hosting a computing centric resource for chemistry data by Tony Williams and data curation profiles by Jeremy Garritano. Dr. Guenter Grethe has selected and organized review of our student award posters for the CINF Scholarship for Scientific Excellence (sponsored by Accelrys) which will be presented in a poster session on Sunday evening March 27th. We will also have some interesting presentations in our general papers session on Wednesday morning March 30th and a small CINF poster session as part of the Sci Mix session on late Monday evening. The number of papers presented is too numerous to mention each by title and author so I only hoped to give you an overview flavor of the rich variety of topics and material. The Spring 2011 Anaheim meeting is the first which I have organized as CINF program chairperson. I want to thank Dr. Rajarshi Guha, past program chair, for all his advice and assistance.
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