Volume 11, Number 1ISSN 1559-7342Fall 2009Bruce SlutskyActing Editor  CINF E-NEWS  

 Table of Contents

  Message from the Chair List of CINF Sponsors Report from ACS Council Future of the Publications Committee Call for CSA Trust Award Herman Skolnik Award - Announcement for 2010 Herman Skolnik Award - Call for Nominations 2011 ACS Award for Computers in Chemical and Pharmaceutical

Research 50 Millionth Chemical Substance Announced by Chemical Abstracts

Service American Chemical Society Announces Two New Journals Announcements from Thieme

o Houben Weyl is Celebrating its 100th Anniversary   o Primary Data For Chemistry is Available for the First Time

Reports of ACS National Meetings by Wendy Warr Chemspider Photos from the Recent Washington Meeting  

    

Message from the ChairSvetlana Korolev

 

Greetings!  It is my great pleasure to highlight for you momentous activities in the Division of Chemical Information since the 2009 Spring ACS National Meeting in Salt Lake City, UT.  The Division conducted its first electronic balloting and voting in summer of 2009.  CINF offered both Internet and mail voting options.  The election results were as follows:

        2010 Chair-Elect: Gregory Banik        2010-11 Secretary: Leah Solla        2010-12 Councilor: Bonnie Lawlor        2010-12 Alternate Councilor: Guenter Grethe     

Congratulations to the winners and many thanks to all candidates for participating in the election!  A round of applause also goes to the members of a taskforce on electronic balloting and voting for a successful pilot!  It proved to be a convenient and cost saving process for the Division.  Interestingly enough, offering CINF members the choice of Internet or mail voting did not increase the total number of votes cast in 2009 compared to previous years.  Many organizations, including the Society and other ACS divisions, experienced an increase in member participation through e-balloting.  I would encourage all CINF members to adopt a high comfort level of Internet voting in 2010.  Speaking of future leaders, I am pleased to inform you that the Division received “Innovative Projects” funding from the ACS Committee on Divisional Activities for strengthening of the CINF Leadership Development Program.  Through this program, CINF encourages its members to acquire leadership skills, mentoring benefits and participate in the division governance.  The program embraces the ACS Leadership Development System launched during the 2009 Spring ACS National Meeting.  Please contact me if you are interested in professional training and/or running for an officer position next year.  A new endeavor, also sponsored by the ACS Innovative Projects Fund, was carrying out of the CINF Best Presentation Award Symposium at the 2009

Fall ACS National Meeting in Washington, DC.  The first $1000 award went to Colin Bachelor from the Royal Society of Chemistry for his presentation titled “Turning mining inside out” in the symposium,Chemical Text Mining and Public Molecular Databases, organized by Alexander Tropsha and Anthony Williams.  Besides the new award symposium, the Division celebrated outstanding achievements of its members at the Herman Skolnik Award Symposium and Reception, and CINF Luncheon.  Once again, I would like to congratulate all CINF award recipients:  Ivonne Martin – Herman Skolnik Award, Colin Bachelor - Best Presentation Award, Eileen Shanbrom - Meritorious Service Award, Kristin Whitman - Lucille Wert Scholarship, and Roel S. Sánchez-Carrera of Harvard – Scholarship for Scientific Excellence.  We look forward to their continuing involvement in the Division of Chemical Information!  After the award ceremony, the CINF Luncheon attendees enjoyed a fascinating keynote address, One Chemist’s Journey into Informatics, presented by Jeremy Berg, Director of National Institute of General Medical Sciences.  Guiding through the NIH Road Map for Medical Research, Dr. Berg explored an impressive growth of PubChem, Protein Structure Initiative and Structural Genomics Knowledgebase, and funding overview of the American Recovery and Reinvestment Act.  Overall, the fall meeting had so many captivating sessions that it was impossible to attend all sessions of interest.  The good news is that two CINF symposiums, Copyright and Author’s Rights, organized by Andrea Twiss-Books and Leah Solla and Herman Skolnik Award Symposium, organized by Ivonne Martin, were recorded by ACS.  You can view fourteen presentations from these sessions at http://www.softconference.com/ACSchem/am.asp.  A symposium, IP to IP: Intellectual Property for Information Professionals,organized by Pamela Scott, was approached for publishing within the ACS Symposium Series.   In conclusion, I would like to express my sincere appreciation of substantial work to all symposium organizers and speakers, division officers and councilors, committee chairs and members, and to all sponsors of the Division of Chemical Information.  It is now time to reflect on the progress we have made in 2009 and to strengthen our resolve for the work ahead in 2010.     

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CINF Sponsors 

The Division of Chemical Information is very fortunate to receive generous financial support from our sponsors to maintain the high quality of the Division’s programming, to promote communication between members at social functions, and to support divisional activities during the year, including scholarships to graduate students in Chemical Information. The Division gratefully acknowledges contributions from the following sponsors: Platinum Level ($10,000 or more):

• American Chemical Society Publishing Division• FIZ Chemie Berlin• Thieme Publishing Group

Gold Level ($5,000 - $9,999):

• Bio-Rad Laboratories, Informatics Division• Cambridge Crystallographic Data Centre (CCDC)• Elsevier• OpenEye Scientific Software• Symyx Technologies, Inc

Silver Level ($2,500 - $4,999): • Abbott Laboratories• Nature Publishing Group• Royal Society of Chemistry Publishing

Bronze Level ($1,000 - $2,499):

• Accelrys• CambridgeSoft Corporation• Chemical Computing Group, Inc• Journal of Computer Aided Molecular Design (Springer) • Knovel Corporation• SimBioSys, Inc• Tripos, L.P.  

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Report from the ACS Council Meeting Held at the 238th National ACS Meeting in Washington, DC August 2009

Submitted by Andrea Twiss-Brooks and Bonnie Lawlor, CINF Councilors 

ACTIONS OF THE COUNCIL Election Results         The Committee on Nominations and Elections presented to the Council

the following slate of candidates for membership on the Committee on Committees (ConC) beginning in 2010:  G. Bryan Balazs, Dawn A. Brooks, Victoria L. Finkenstadt, Wayne E. Jones, Jr., John M. Long, Les W. McQuire, Ingrid Montes, Douglas J. Raber, Frankie K. Wood-Black, and Steven W. Yates.  By electronic ballot, the Council elected G. Bryan Balazs, Dawn A. Brooks, Les W. McQuire, Ingrid Montes, and Frankie K. Wood-Black for the 2010-2012 term.

         The Committee on Nominations and Elections presented to the Council

the following slate of candidates for membership on the Council Policy Committee (CPC) beginning in 2010: R. Gerald Bass, Alan B. Cooper, M. Elizabeth Derrick, Thomas R. Gilbert, Lydia E. M. Hines, Willem R. Leenstra, Sally B. Peters, and Carolyn Ribes.  By electronic ballot, the Council elected M. Elizabeth Derrick, Thomas R. Gilbert, Willem R. Leenstra, and Carolyn Ribes for the 2010-2012 term.

         The Council Policy Committee presented to the Council the following

slate of candidates for membership on the Committee on Nominations and Elections (N&E): Roger F. Bartholomew, Dwight W. Chasar, Milagros Delgado, Kevin J. Edgar, John W. Finley, Martin L. Gorbaty, Sharon P. Shoemaker, Walter O. Siegl, Herbert B. Silber, and Ellen B. Stechel.  By electronic ballot, the Council elected Dwight W. Chasar, Milagros Delgado, Kevin J. Edgar, Sharon P. Shoemaker, and Ellen B. Stechel for the 2010-2012 term.

 Candidates for fall 2009 President-Elect and Board of Directors national election 

President-Elect Candidates for 2010      Nancy B. Jackson, International Chemical Threat Reduction Department

       Manager, Sandia National Laboratories, Albuquerque, NMCheryl A. Martin, Currently on sabbatical; former Corporate Vice President and          General Manager, Rohm and Haas Company, Philadelphia, PA

Mary Virginia Orna, Professor of Chemistry, College of New Rochelle,             New Rochelle, NY

 Directors-at-Large Candidates - 2010-2012Dennis Chamot, Associate Executive Director, Division of Engineering and Physical   Sciences, National Research Council, Washington, DCH. N. Cheng, Research Chemist, US Department of Agriculture, New Orleans, LARay A. Dickie, Retired, Ford Motor Company, Efland, NCValerie J. Kuck, Retired, Lucent Technologies, Montclair, NJHoward M. Peters, Retired, Peters, Verny, LLP, Palo Alto, CA Director, District I Candidates- 2010-2012D. Richard Cobb, Senior Research Associate, Eastman Kodak Company,      Rochester, NYNeil D. Jespersen, Professor of Chemistry, St. Johns University, Jamaica, NY Director, District V Candidates - 2010-2012

      Judith L. Benham, Retired, 3M Company, St. Paul, MN      Peter K. Dorhout, Vice Provost, Colorado State University, Fort Collins, CO Petitions (For Action)         The Council received two amendments to the ACS Constitution and

Bylaws for action: The Petition on Candidate Selection by Member Petition – (to be considered for Urgent Action) and the Petition on Election Timelines and Procedures 2009.

 o       The Petition on Candidate Selection by Member Petition proposes

to permit candidates to be selected by a petition process from members.  To be considered for urgent action, the petition required a ¾ affirmative vote.  After considerable discussion, a vote to consider the petition at the 2009 fall meeting FAILED.   Absent urgent action, the Petition on Candidate Selection by Member Petition will now be up for action at the 2010 spring meeting of the Council.

 o       Next, the Council discussed in great detail the Petition on Election

Timelines and Procedures 2009.  This petition proposes to shorten

certain election timelines and change petition candidates (who go straight on the ballot if they obtain enough signatures) to petition nominees (who need to be screened by Council along with other nominees chosen by the Committee on Nominations and Elections).  After rejecting a request to have a recorded vote, the Council VOTED to recommit the petition to the Committee on Nominations and Elections with instructions.  Following this action, N&E sought input through a nonbinding survey to help guide their revisions.  A revised petition will likely be up for action at the 2010 spring Council meeting.  

 (For Consideration)         The Council received one petition for consideration:  the Petition on

Admissions Committee.  This petition removes the Admissions Committee from the Bylaws and transfers its functions to the Council Committee on Membership Affairs.  Action is expected on the petition at the 2010 spring meeting. 

 Committee Review         As part of a regular performance review, the Council VOTED to continue

the Committees on Chemical Safety, Minority Affairs, Chemical Abstracts Service, Technician Affairs, and Analytical Reagents.  Continuing the first three committees requires Board of Directors concurrence.

 Registration Report and 2010 National Meeting Registration Fee         As of August 19, 2009, the ACS fall national meeting had attracted

14,319 registrants. This was the largest Washington, D.C. meeting in history.  Totals in select categories:  Regular attendees 8,575; Students 3,159; Guests 462; Exhibit Only 676; and Exhibitors 1,447.  In keeping with the objective of the National Meeting Long Range Financial Plan, previously approved by the Board of Directors and Council, the Meetings and Expositions Committee recommended to the Board an increase of $10 for the 2010 national meeting registration fee.  The Board will act on this recommendation shortly.   

 Membership Activity         The provisions of the Petition on Membership Categories and

Requirements were fully implemented this past June with the transfer of former Student Affiliates to Student Member status, and Associate Members to regular Member status.  As of July 31, the Society had

9,732 Student Members – 6,500 of them former Student Affiliates and more than 3,000 of them new Student Members. 

 Dissolution of the Division of Chemical Technicians         At the 2009 spring Council meeting, the Divisional Activities Committee

(DAC) reported that it had voted to accept a recommendation from the Division of Chemical Technicians (TECH) that the division disband and to recommend this action to Council in the fall.  The Council VOTED to disband the Division of Chemical Technicians effective December 31, 2009.  DAC agreed that TECH has accomplished its mission of enhancing the status of technicians in the American Chemical Society, and now they are integrated into the other technical divisions.   

 Changes to Charter Bylaws for New Local Sections and International Chemical Sciences Chapters and Bylaws for Divisions in Probationary Status         The Council VOTED to accept changes to charter bylaws for new local

sections and international chemical sciences chapters, and bylaws for divisions in probationary status.  These changes are a result of changes to the Constitution and Bylaws made as a result of the Petition on Membership Categories and Requirements, which became effective on June 30.

 ACTIONS OF THE BOARD OF DIRECTORS Selected Board Committees and Task Force Actions         The Board VOTED to approve an action recommended by the

Committee on Professional & Member Relations to accept with minor revisions the key terms contained in a draft Memorandum of Understanding (MOU) between ACS and the Royal Society of Chemistry.  The MOU: a) offers an opportunity for the ACS and RSC to develop and distribute a “primer,” both in hard-copy and electronic format, to provide the wider population with a basic understanding of the chemistry underlying issues related to sustainability; b) provides a series of joint seminars in the UK, US and elsewhere with participation by scientists, media and decision-makers to focus on sustainability; and c) supports collaboration on activities that train scientists to address issues relating to sustainability and other global challenges in non-technical, readily understandable communications. 

         On the recommendation of the Committee on Budget and Finance, the

Board VOTED to fund a new program (Science Coaches) and to

reauthorize an existing program (ACS Green Chemistry Institute ®) in the 2010 budget.

         The Board of Directors received a report from the Board–Presidential

Task Force on Education    This task force is charged with 1) reviewing recommendations contained in national STEM (Science, Technology, Engineering, and Mathematics) education reports released during the past five years; 2) identifying specific actions that the Society could undertake in response to these recommendations; and 3) creating a priority list of actionable items where the Society can have a unique impact on STEM education.  The new Science Coaches initiative was one of the task force’s recommendations. 

 The Society’s Finances         The Board received an update on the Society’s current financial position

and the projected financial performance for 2009.   The Society is projected to end the year with a net contribution from operations of $11.2 million, or $528,000 favorable to the 2009 approved budget.  The favorable projection is largely the result of Contingency Plan actions and expense management initiatives implemented in early 2009, which are expected to fully offset revenue shortfalls in the Approved Budget across several categories.  

 The Executive Director/CEO Report         The Executive Director/CEO, along with several of her direct reports,

updated the Board on the activities of the Publications Division, Chemical Abstracts Service, and the Society’s General Counsel (including the Leadscope litigation).  As a part of the Publications report, the Board VOTED to approve the re-appointment of three journal editors. 

 Compensation of Society Executive Staff         The Board received a report from its Committee on Executive

Compensation and voted to approve several actions relative to compensation for the Society’s Executive staff.   The compensation of the Society’s executive staff receives regular review from the Board.

  

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Future of the CINF Publications CommitteeSubmitted by Bill Town

 The future of the CINF division publications - an update During the recent Washington, DC ACS meeting, the CINF division again discussed the future of its publications. The topic was discussed during the CINF Long Range Planning meeting, the CINF Publications Committee meeting and the CINF Executive Committee meeting. In this brief article I will attempt to summarise the conclusions from these discussions. At the previous ACS meeting in Salt Lake City, the CINF Executive Committee had agreed that the Chemical Information Bulletin (CIB) should become fully electronic and the print version should cease. The purpose of these discussions was to develop a plan for achieving this transition by 2010 and to identify action points. The CIB will become a dedicated area of the CINF website with its own home page that will serve as a portal to other sections of the website holding all the content normally expected to be found in the print CIB. We will still need to generate original content which will be linked to the home page. These will include interviews, profiles of CINF members, news stories, etc. as in the print CIB. As we move through 2010, the publishing process is likely to change but, for the first issue in Spring 2010, the additional material will be prepared by Svetla Baykoucheva as Microsoft Word documents which Richard Williams will mark up for loading on the division website. Thanks to Svetla and Rick for agreeing this pragmatic approach. We will still continue the concept of ‘CIB issues’ and periodically we will automatically generate PDF snapshots of the CIB which can be downloaded and archived. Specifically, the symposia schedule and abstracts for coming ACS national meetings will be available as printable PDF. Rick has been working hard to prepare the website for the CIB and the last print CIB has been loaded at http://acscinf.org/docs/publications/CIB/2009/2/index.asp so that CINF members can comment on the design CINF E-News will increasingly become the method for driving use of the CIB content on the website. It will be redesigned as an attractive HTML newsletter with short excerpts of articles, etc. with hyperlinks giving access to the content on the CINF website. The redesign may be funded in 2010 by an Innovation Project grant from ACS. We should aim to move, in the long term, to a more frequent publication cycle. 

Both the CIB and the CINF E-News will need to be managed by a dedicated editor whose role will be to oversee the publication process. In addition, we will need a Content Editor or Features Editor (who will be responsible for generating original content), a Copy Editor (who will ensure the accuracy of new content), a Web Editor and possibly Education Liaison, Fund Raising Liaison and Software Reviews Editors but the roles of Business Manager and Subscription Manager will disappear. The CINF E-News will carry advertising but this advertising will be part of the new CINF sponsorship package. Both the CIB and/or CINF E- news will be accessible to everyone. To oversee these changes the CINF Publication committee has been be expanded. I am grateful to Bonnie Lawlor, David Martinsen, and Judith Currano who have agreed to serve on the committee which currently also includes Svetla Baykoucheva, Richard Williams, Bruce Slutsky, Judy Matthews and Graham Douglas. 

Return to the Table of Contents Applications Invited for CSA Trust Jacques-Émile Dubois Grants for

2010Submitted by Bonnie Lawlor

 The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research.  In support of its charter, the Trust has created a unique Grant Program, renamed in honor of Professor Jacques-Émile Dubois who made significant contributions to the field of cheminformatics.  The Trust is currently inviting the submission of grant applications for 2010. Purpose of the Grants: The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds.  A Grant will be awarded annually up to a maximum of three thousand U.S. dollars ($3,000).  Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Who is Eligible?Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical

information relevant to chemical structures, reactions and compounds, are invited to submit applications.  While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust.  All requests must follow the application procedures noted below and will be weighed against the same criteria. What Activities are Eligible? Grants may be awarded to acquire the tools necessary to support research activities, or for travel to collaborate with research groups, to attend a conference relevant to one’s area of research, to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research. Application Requirements: Applications must include the following documentation: 

1. A letter that details the work upon which the Grant application is to be evaluated as well as details on research recently completed by the applicant;

2. The amount of Grant funds being requested and the details regarding the purpose for which the Grant will be used (e.g. cost of equipment, travel expenses if the request is for financial support of meeting attendance, etc.). The relevance of the above-stated purpose to the Trust’s objectives and the clarity of this statement are essential in the evaluation of the application);

3. A brief biographical sketch, including a statement of academic qualifications; 

4. Two reference letters in support of the application.  Additional materials may be supplied at the discretion of the applicant only if relevant to the application and if such materials provide information not already included in items 1-4.   Three copies of the complete application document must be supplied for distribution to the Grants Committee.

 Deadline for Applications: Applications must be received no later than March 15, 2010.  Successful applicants will be notified no later than May 1, 2010. Address for Submission of Applications: Two copies of the application documentation should be forwarded to:  Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA.  If you wish to enter your application by e-mail, please contact Bonnie Lawlor at blawlor@nfais.org prior to submission so that she can contact you if the e-mail does not arrive. 

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Tony Hopfinger is the 2010 Herman Skolnik Award WinnerSubmitted by Phil McHale

 Anton (Tony) J. Hopfinger, Distinguished Research Professor of Pharmacy, University of New Mexico, Professor Emeritus of Medicinal Chemistry and Pharmacognosy, University of Illinois, and co-Founder and Chief Science Officer of The Chem21 Group, Inc. is the recipient of the 2010 Herman Skolnik Award presented by the ACS Division of Chemical Information (CINF). The award recognizes outstanding contributions to and achievements in the theory and practice of chemical information science and related disciplines. The prize consists of a $3,000 honorarium and a plaque. Tony Hopfinger is recognized as a pioneer and major contributor in the fields of quantitative structure activity relationship (QSAR) and quantitative structure property relationship (QSPR) techniques employing three and higher dimensional levels of information derived from modeling and simulation. Tony has addressed chemical information and modeling problems in the pharmaceutical, polymer and materials sciences, in both industry and academia, and he is generally acknowledged as having fathered the development of QSPR modeling in polymer and materials science, including coining the acronym “QSPR”. The breadth of his interests and the applicability of the techniques he has developed are reflected in the topics covered in some of his recent papers, including drug discovery, ADME-Tox property prediction, nanotoxicity, cheminformatic descriptors and molecular similarity analysis. Tony has made many contributions to the field of cheminformatics through publication, teaching, mentoring, advising and organizing. He has authored or co-authored more than 270 peer-reviewed (and highly cited) papers and delivered almost 360 invited lectures. He has served on many journal editorial boards and has been an associate editor the Journal of Chemical Information and Modeling (previously Journal of Chemical Information and

Computer Science) for the past 16 years. He has been a member of government and industrial advisory boards, and he chaired a Gordon Research Conference on Quantitative Structure Activity-Relationships in Biology. He has coordinated and taught at short courses in North and South America and Europe; more than 50 computational scientists earned their Ph.D. degrees under Tony’s mentoring; and he has also provided advanced training to more than 70 postdoctoral students. Tony Hopfinger received a B.S. in Math and Physics from the University of Wisconsin in 1966, and a Ph.D. in Biophysical Chemistry from Case Western Reserve University in 1969. He started his career in 1969 as an NIH Postdoctoral Fellow, Department of Biological Chemistry, Harvard Medical School, and from there moved to Case Western Reserve University in 1970 as Assistant Professor of Macromolecular Science. He held increasingly senior positions at Case Western, eventually becoming Professor of Macromolecular Science in 1978 and Director, Research Computing Laboratory in 1979. In 1981 he moved from academia to industry, joining G.D. Searle (now part of Pfizer) as Director, Department of Drug Design, and later Director, Department of Medicinal Chemistry. Tony maintained links with academia, holding several adjunct and visiting professorships, and in his spare time founded, or co-founded, a number of software and pharmaceutical companies including Intersoft, ChemLab, Receptor Laboratories and DNACodes. He returned to academia in 1985 and was Professor of Bioengineering, Chemistry and Medicinal Chemistry, University of Illinois at Chicago until 2005. Since then he divides his time as Distinguished Research Professor of Pharmacy, University of New Mexico, Chief Science Officer of The Chem21 Group, Inc.  and Professor Emeritus of Medicinal Chemistry and Pharmacognosy, University of Illinois. Tony Hopfinger is highly respected by all of his colleagues worldwide and this Award is a well-deserved recognition of the outstanding career of an unstinting and generous pioneer and practitioner of cheminformatics.  

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CALL FOR NOMINATIONS 

The American Chemical Society Division of Chemical Information2011 Herman Skolnik Award

Submitted by Phil McHale 

The ACS Division of Chemical Information established this Award to recognize outstanding contributions to and achievements in the theory and

practice of chemical information science. The Award is named in honor of the first recipient, Herman Skolnik.By this Award, the Division of Chemical Information is committed to encouraging the continuing preparation, dissemination and advancement of chemical information science and related disciplines through individual and team efforts. Examples of such advancement include, but are not limited to, the following:

Design of new and unique computerized information systems; Preparation and dissemination of chemical information; Editorial innovations; Design of new indexing, classification, and notation systems; Chemical nomenclature; Structure-activity relationships; Numerical data correlation and evaluation; Advancement of knowledge in the field

 

The Award consists of a $3000 honorarium and a plaque. The recipient is expected to give an address at the time of the Award presentation. In recent years, the Award Symposium has been organized by the recipient. Nominations for the Herman Skolnik Award should describe the nominee's contributions to the field of chemical information and should include supportive materials such as a biographical sketch and a list of publications and presentations. Three seconding letters are also required. Nominations and supporting material should be sent by email to Phil McHale at philmchale@comcast.net.  Paper submissions are no longer acceptable. The deadline for nominations for the 2011 Herman Skolnik Award is June 1, 2010. 

  Return to the Table of Contents ACS Award for Computers in Chemical and Pharmaceutical Research

Call for nominations

Submitted by Wendy Warr

 

Purpose: To recognize and encourage the use of computers in the advancement of the chemical and biological sciences.

Nature: The award consists of $5,000 and a certificate. Up to $1,000 for travel expenses to the meeting at which the award will be presented will be reimbursed.

Eligibility: The award will be granted without regard to age or nationality for outstanding achievement in the use of computers in research, development, or

education in the chemical and biological sciences.

Deadline: November 1 (annual review).

Establishment & Support: Schrödinger sponsored the award from 2008 to 2009. The ACS financed the award in 2010 and from 1999 to 2001. Accelrys, Inc. sponsored the award from 2002 to 2007. IBM North America, Scientific and Technical Systems and Solutions sponsored the award from 1996 to 1998. The Digital Equipment Corporation established the award in 1984 and sponsored it through 1995.

Nomination forms

Contact Information

Awards OfficeAmerican Chemical Society1155 16th Street NWWashington, DC 20036-4801Phone: (202) 872-4408Fax: (202) 776-8008awards@acs.org

Recipient

2009 Mark S. Gordon

2008 James A. McCammon

2007 Emily A. Carter

2006 Johann Gasteiger

2005 Peter Willett

2004 W. Graham Richards

2003 Kendall N. Houk

2002 Irwin D. Kuntz

2001 Martin Karplus

2000 Donald G. Truhlar

1999 Corwin H. Hansch

1998 William L. Jorgensen

1997 Harold A. Scheraga

1996 Norman L. Allinger

1995 Peter A. Kollman

1994 Michael J.S. Dewar

1993 W. Clark Still

1992 Ernest R. Davidson

1991 John A. Pople

1990 Peter C. Jurs

1989 Christie G. Enke

1988 W.A. Goddard III

1987 W. Todd Wipke

1986 Raymond E. Dessy

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Chemical Abstracts Service Announces the 50 Millionth Unique Chemical Substance in the Registry File

Submitted by Peter S. Carlton and Crystal Poole Bradley

Columbus, Ohio (September 8, 2009) – Chemical Abstracts Service (CAS), a division of the American Chemical Society, announced that on September 7 it recorded the 50 millionth substance in CAS REGISTRY, the world’s most comprehensive and high-quality compendium of publicly disclosed chemical information. The recently registered substance is a novel arylmethylidene heterocycle with analgesic properties. Reaching the 50 million mark so quickly is an indicator of the accelerating pace of scientific knowledge. CAS registered the 40 millionth substance just nine months ago—in contrast, it took 33 years for CAS to register the 10 millionth compound in 1990. 

Information professionals and scientists around the world have taken note of this important milestone. “The rapid growth of CAS REGISTRY is a mirror of the breadth and depth of creativity in research labs throughout the world,” said Grace Baysinger, head librarian at the Swain Chemistry and

Chemical Engineering Library at Stanford University. “CAS REGISTRY is an indispensable resource for users in research, education, and industry.”  

 “Achieving a milestone of 50 million small molecules registered, which I congratulate CAS for, has given us two major insights; one is that a novel substance is either isolated or synthesized every 2.6 seconds on the average during the past 12 months, day and night, seven days a week in the world, showing an almost unbelievable rate of progress in science,” said Dr. Hideaki Chihara, Ph.D. chemist and former president of Japan Association for International Chemical Information. “The other is that CAS is maintaining its reputation as the world’s largest compilation of substance information that every scientist in the world relies on either directly or indirectly.”

 REGISTRY is the only integrated collection of chemical information from a full range of patent and journal literature, plus Web and other commercial sources that is curated and quality-controlled by a global team of scientists. REGISTRY not only provides chemical names, the unique CAS Registry Number ® , and vital literature references but also ancillary information such as experimental and predicted property data (boiling and melting points, etc.), commercial availability, preparation details, spectra, and regulatory information from international sources.  The 50 millionth substance (CAS Registry Number 1181081-51-5) was uncovered by CAS scientists from the Examples section of a nearly 200-page patent issued by the World Intellectual Property Organization on August 13, 2009.  According to the patent, “Few therapeutics are approved by the US Food and Drug Administration and other regulatory agencies for the treatment of neuropathic pain.”  To address this concern, a series of novel arylmethylidene heterocycles were synthesized, which included the most recent substance registered by CAS. “The 50 million substances in CAS REGISTRY have the potential to enable new discoveries in every field of scientific study, from cancer research to the development of new consumer goods, the creation of more effective drugs, or the discovery of faster and smaller computer processors,”  said Dr. Matthew Toussant, senior vice president of editorial operations at CAS. “Scientific discoveries build upon past discoveries, and it is the quality and comprehensiveness of CAS REGISTRY that enables chemistry innovation.” CAS REGISTRY is available to scientists through CAS’ award-winning product, SciFinder®, and its STN® family of products. With these advanced search and analysis technologies, CAS helps scientists find reliable information that is vital to their research process. 

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American Chemical Society Announces 2 New Journals

Submitted by Sara Rouhi

With neuroscience on the threshold of unprecedented advances in understanding and treating Alzheimer’s disease, Parkinson’s disease, autism, and a range of other disorders of the brain and nervous system, the American Chemical Society (ACS)  has launched  a new journal devoted to molecular mechanisms in neuroscience. This monthly journal, led by Editor-in-Chief Craig W. Lindsley of the Vanderbilt University School of Medicine, will focus on the molecular aspects of neurological science in both health and disease.  ACS Chemical Neuroscience ASAP Articles are now available online and the journal will publish its first issue in January 2010.  

ACS Chemical Neuroscience will appeal to a multidisciplinary group of scientists—chemists, biologists, biochemists, molecular psychologists, biophysicists, bioengineers and physicians—using multiple approaches to study the nervous systems of organisms ranging from invertebrates to humans across various stages of development, maturation, and aging.

For more information on ACS Chemical Neuroscience visit http://pubs.acs.org/acschemicalneuroscience

In response to the increasing demand for rapid dissemination of urgent research results in physical chemistry, ACS Publications is pleased to announce the forthcoming publication of the Journal of Physical Chemistry Letters.  This new letters journal will have the most rapid time to publication among physical chemistry journals, estimated at 6 to 8 weeks from submission to web publication.  The Journal of Physical Chemistry Letters will complement the Journal of Physical Chemistry, the #1 most-cited journal in physical chemistry.  Led by Editor-in-Chief George C. Schatz, Morrison Professor of Chemistry at Northwestern University, and Deputy Editor Prashant Kamat, Professor of Chemistry and Biochemistry at the University of Notre Dame, the Journal of Physical Chemistry Letters will begin publishing letters online in mid-

November with the inaugural issue launching in January 2010. Learn about the Journal of Physical Chemistry Letters at http:// pubs.acs.org/JPCL

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Announcements from Thieme

Houben-Weyl is Celebrating its 100th Anniversary

Submitted by Rita Maaz-Johnson

In 1909, Theodor Weyl wrote and edited the Houben–Weyl Methods of Organic Chemistry series. The first edition, consisted of two volumes and covered material published from as early as 1834. Houben–Weyl continues to be appreciated by chemists from around the globe as a well-structured, reliable, and comprehensive source of information. With 700,000 references dating back to the 1800s, this 160 volume 160,000 page work holds 580,000 structures, and 146,000 experimental procedures. The electronic format is available as part of Science of Synthesis, a reference work for preparative methods in synthetic chemistry, developed by Thieme in cooperation with InfoChem. For more information please seehttp://www.thieme-chemistry.com/our-service/houben-weyl-centenary.html

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Primary Data for Chemistry Available for the First Time

Submitted by Simone Rueckle

Stuttgart/Hannover - In collaboration with the German National Library of Science and Technology (TIB) Thieme is the first publisher to make primary chemistry data accessible worldwide. Analytical data, from various experiments, is the foundation of research work and scientific papers. From now on, primary data will be registered and made available online via the Thieme eJournals website (www.thieme-connect.com/ejournals) using digital object recognition in the form of Digital Object Identifiers (DOI). This will enable scientists to easily locate research articles, including accompanying data, and make enhanced use of the scientific content. Primary data is scientific data gathered from experimental measurements and predominately available in electronic formats. In the field of chemistry, such data is accumulated by a variety of analytical, spectroscopic or computer simulation methods. Thus far, the vast amount of data lies scattered on the computers of scientists, who have produced the information. As no central repository exists, no archival storage is possible at the moment. Scientific results are solely published in

journals – but not the primary data from which those results originate. Due to the missing credit that working up such data currently receives, primary data is often poorly documented, difficult to access and not saved for the long term. Dr. Susanne Haak, Managing Editor and responsible for the chemistry journals at Thieme explains, “Access to primary data is a fundamental condition for research work, particularly in the natural sciences.” Therefore, Thieme and experts from TIB have developed a uniform structure for publishing primary data. Through structuring and central data registration, a Germany-wide unique service of TIB, valuable knowledge will be harnessed. The publication of primary data will be implemented into the existing system of publications as well as their citations. Scientists, who collect their own primary data or use those of others for their own ongoing work, benefit. “The data will be permanently saved and, by assigning them a DOI, made accessible and searchable, as well as citable and linkable,” states Dr. Jan Brase from the TIB Registration Agency. An additional positive effect is that authors receive recognition for their research work. For the electronic press release please click here: http://www.thieme.de/connect/en/services/press-release/tc_oct_06_09.html 

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Reports on ACS National MeetingsSubmitted by Wendy Warr

 Have you seen me scribbling urgently at ACS National Meetings and wondered why I do it? Perhaps you haven’t see me because you are never able to attend a meeting in person, but you would like a glimpse of what goes on at CINF and COMP technical sessions? I may have the answer for you: I produce lengthy reports based around ACS National Meetings. I’ve been doing it since 1992 and have lots of satisfied readers. If you are not sure what these reports look like, you can read a 12-page extract from my report on the Philadelphia meeting (fall 2008) FREE at http://www.warr.com/phillyacs08.pdf. The extract gives news from just two companies plus transcripts of two technical presentations. I actually cover over 70 companies and up to 30 presentations in each report. The contents lists are available at http://www.warr.com/morepubs.html. I gave 50% or more discount to academics and I bill in multiple currencies: you should be able to find the correct order form on my home page: http://www.warr.com. The report on the fall 2009 meeting goes to press early in 2010: if you are a new reader ordering in advance, I’ll hold the 2009 price for you. 

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ChemSpider – a single, searchable, chemistry repository available to every body absolutely free

Submitted by Antony Williams 

ChemSpider – a single, searchable, chemistry repository available to every body absolutely free . 

ChemSpider is a free chemical structure searchable database, where questions can be answered, problems can be solved and solutions can be created from its wealth of data and on line services.

 Chemistry databases have largely either been assembled from various

sources for commercial purposes, compiled within an organization or, as is now more usual, made available as online sources by aggregators of data who gather their information from other databases and online resources.

 ChemSpider is different. A unique platform has been created where individual

scientists can also share their science directly with the worldwide chemistry community through chemical structure deposition, curation and annotation of data.The entire chemistry community now has the opportunity to present their own data, to enhance the spectra, images, reaction syntheses, compound collections and even multimedia presentations such as MP3s or videos with many examples already available through ChemSpider.

  ChemSpider provides users access to over 20 million unique chemical entities,

as it continually aggregates and indexes chemical structures and data from various depositors, currently from over 200 different data sources. During the last year many hundreds of thousands of novel chemical structures have been uploaded, over two thousand spectra have been added, and several hundred synthesis procedures compiled. 

  ChemSpider was established for the benefit of the whole chemistry

community with the aim of building a structure centric community for chemists. Despite humble beginnings ChemSpider is now hosted by the Royal Society of Chemistry in Cambridge, UK and is rapidly becoming the primary internet portal for chemistry, collaborating with  various members of the scientific community including participants from the chemical vendor and publishing communities delivering improved access to high-quality chemical information via the web.

 ChemSpider can be searched in seconds, by systematic name, synonym,

trade name, registry numbers or via advanced search routines including chemical structure, chemical elements, molecular weight,formulae or predicted properties.

 The scientific community is actively encouraged to participate by providing

data and crowdsourced curation of the ChemSpider database helping to realize the goal of having ChemSpider as one of the premier resources for chemists available on the internet.

 “ChemSpider is now one of the primary internet portals for chemistry, proving

a starting point for chemists to discover and mine data and knowledge regarding structure based chemistry. With our growing network of collaborators and data providers, ChemSpider intends to be one of the pillars of the developing semantic web of chemistry and will grow as a result of the support of and contributions from

the community.” Antony Williams, VP of Strategic Development for ChemSpider at the RSC and original founder of ChemSpider. Visit www.chemspider.com 

 Photos from the Recent Washington Meeting 

  

Tony Williams

David Lide, Grace Baysinger, and Mickey Haynes

 

Ferenc Csizmadia  

  

  To see more of his photos from the collection of Greg Banik, please go to http://www.flickr.com/photos/gregbanik/collections/72157604439251544/

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