CINF E-News
Volume 7 Number
1
Fall 2005
Edited by Bruce Slutsky
Table of Contents
Dear Colleagues,
The ACS Washington Meeting has come and gone, and we are already busy planning for the Spring 2006 meeting in Atlanta.
The Division was very active in Washington. Outside of the many social events so generously supported by our sponsors, we had an opportunity to award three CINF-IO Informatics Scholarships for Scientific Excellence at our luncheon held Tuesday at the Morrison and Clark. On behalf of the Division I would like to thank Pat Rougeau and IO Informatics for their partnership in this program to reach out and recognize scholars, as it helps to support the mission of the CINF Division which is aimed at providing opportunities for career development and the recognition of excellence.
Very early on Saturday morning in Washington about 20 CINF Division members attended a long range planning meeting held to discuss the Division objectives related to growing the membership of the Division. In particular, this group of CINF members discussed the need to identify other societies so that we can reach out and broaden the opportunities for new members. The goal would be to make information about our Division available to the societies we identify. In return, CINF would plan to make information about their activities available to our members. By doing this we hope to promote the multidisciplinary nature of our activities. Pat Kirkwood, our current treasurer, is leading the effort to identify relevant societies.
Your Division Leadership just participated in a joint meeting of CINF and the German Computers in Chemistry society held in Germany this past month. The goal of this meeting was to identify mutual goals and areas where the two groups can work together for the benefit of both.
In addition, on Tuesday evening, the CINF Division received some great news! We were recognized and awarded the ChemLuminary award. This award recognizes the many 2004 CINF activities aimed at embracing outreach which is core to our mission. Our nomination was not limited to, but included the following activities:
1. Co-sponsored Career Symposia with the Younger Chemists Committee.
2. Held a Lunch box forum co-sponsored with ACS Committee on Science that was complementary to a technical session on Electronic Publishing. The attendance at this particular session was standing room only with approximately 100 attendees at the peak point.
3. We had CRM, SWRM, NERM, and SERMACS activities in 2004 including symposiums and workshops
4. Grace Baysinger of CINF established informational databases for use by libraries during National Chemistry Week. These databases are particularly valuable in outreach to the general public.
5. Co-sponsored with Women Chemists Committee a symposium focusing on women in leadership roles in both corporations and academia.
Below is a picture of Grace Baysinger and Leah Solla accepting the award on behalf of the Division.
Your Division Executives and Committee chairs appreciate your continued support and we look forward to making 2006 a great year for the Division. Please join us in Atlanta for the Division activities and the Long Range Planning Meeting which will once again be held on Saturday morning. And, if you have comments or would like to serve on a Committee and become more actively involved in the Division, please do not hesitate to drop me a note. We are always looking for volunteers.
My very best regards and wishes to all
by Bruce Slutsky
submitted by Guenter Grethe
The Division gratefully acknowledges contribution from the following sponsors:
Platinum Level
ACS Publications Division
Chemical Abstracts Service
Elsevier MDL
Gold Level
Thieme Verlag
Silver Level
Chemical Diversity
IO Informatics
Springer Science + Business Media
Bronze Level
Accelrys
Rusch Consulting Group
Sunset Molecular Discovery
Wiley Interscience
The Division of Chemical
Information (CINF) of the American Chemical Society is the source for
maintaining professional competency in information resources, information
technology, and information policy. No other ACS Division is as relevant to the
professional lives of all researchers involved in any aspect of chemical
research. As one of approximately 1,400 divisional members and affiliates, you
will learn about the most current developments and practical application in
producing, accessing, and using chemical information.
CINF Mission
We are committed to providing leadership and an environment for the exchange of expertise among the producers and users of information in chemistry and related disciplines worldwide through high quality programs and through outreach, opportunities for career development, and recognition of excellence.Membership and Annual Dues
Members of the American Chemical Society are entitled to full membership in the Division; non-ACS members may join the Division as Affiliates only.Annual Dues
| Members | $12.00 |
| Affiliates | $17.00 |
| Students | $ 2.00 |
Member Benefits
As a Member or Affiliate you will receive: | The Chemical Information Bulletin, a semiannual
publication containing news, notes, and abstracts of papers to be presented at
Divisional meetings.| Membership Directory of the Division of Chemical
Information | A Divisional dues receipt card which entitles you to
purchase, at reduced rates, bound copies of the collected abstracts of each
national ACS meeting. | A reduced rate subscription to The Scientist, a
bi-weekly newspaper covering activities in the global scientific
community. | CINF E-News, a semiannual electronic newsletter.
Access to the current issue is provided only to CINF members and
affiliates. | |
To join:
To join online, point your browser to the ACS technical divisions application form
Or use the appropriate application form template:
| Division Affiliate (non-ACS member) |
For CINF Membership directory permission and updates only:
| Download this form, complete and mail it to ACS as directed. |
Technical Sessions
Lorrin Garson was presented with the 2005 Herman Skolnik Award at the Washington meeting. Florence Sumaray interviewed Lorrin for Livewire the online newsletter of the ACS Publications Division. This interview may be found at http://pubs.acs.org/4librarians/livewire/2005/6.9/profile.html . It includes a link to a complete listing of Lorrin's publications and presentations.
The following announcement was submitted by Bill Town:
I am pleased to be able to announce that Hugo Kubinyi is to receive the 2006 Herman Skolnik Award at the Fall ACS meeting in San Francisco.
Hugo Kubinyi was born in Vienna, Austria in 1940 and completed his studies of Chemistry in Vienna, Austria and at the Max Planck Institute of Biochemistry, Munich, Germany with a PhD Thesis on the Isolation, Structure Elucidation and Partial Synthesis of Phorbol Esters. From 1965-1966 he was at the German Cancer Research Center (DKFZ), Heidelberg, Germany and in 1966 he moved to Knoll AG (now Abbott GmbH & Co. KG), Ludwigshafen, Germany where he was Research Scientist, Natural Products, Project Manager Chemical Research, and, from1972-1984, Department Head of Natural Products Research.
In 1985 he moved to BASF AG, Ludwigshafen, Germany where he was Head of Drug Design (Molecular Modelling and Protein Crystallography) from 1987-1998, and Head of Combinatorial Chemistry and Molecular Modelling (including Protein Crystallography and Drug Design) from 1998-2001. From 1986 he was also
Professor of Pharmaceutical Chemistry at the University of Heidelberg,Germany.
In his career, he has received many awards and has published five books onQSAR, 3D QSAR, and Drug Design. He is also Editor of the http://www.wiley-vch.de/ Wiley-VCH book series Methods and Principles in Medicinal Chemistry together with Prof. Raimund Mannhold, University of Düsseldorf, Germany, and Prof. Gerd Folkers, ETH Zurich, Switzerland. He was Vice-Chair (1991) and Chair (1993) of the Gordon Research Conference "Quantitative Structure-Activity Relationships", 1995-2000 Chair of <http://www.qsar.org> The QSAR and Modelling Society (Deputy Chair 2001-2005) and member of the Editorial Boards of the journals Current Drug Discovery, Current Opinion in Drug Discovery & Development, Journal of Chemical Information and Computer Sciences, Medicinal Chemistry Research, and Quantitative Structure-Activity Relationships, Highlight Advisor of Nature Reviews in Drug Discovery (see also Nature's http://www.nature.com/drugdisc/ Drug Discovery Portal) and a Member of the Scientific Advisory Boards of several software and start-up companies
CINF-IO Informatics Scholarship for Scientific Excellence
The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by IO Informatics is designed to reward graduate students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF.
Five scholarships valued at $1,000 each will be given out at both the Spring and Fall ACS National Meetings in a given year for a total of $10,000/year. Additionally, the winners will receive an annual license, free-of-charge, of IO Informatic's software Sentinent for their academic institution. The grants have been awarded for the first time at the 230th National Meeting of ACS in Washington, DC.
The first three winners of the CINF-IO Scholarship Award are:
Kunal Aggarwal, School of Chemical and Biomolecular Engineering, Cornell University, Ivan Tubert-Brohman, Department of Chemistry, Yale University, and Jérôme Hert, Department of Information Studies, University of Sheffield.
Applicants must be enrolled at a certified college or university. They have to present a poster at the respective National Meeting. Abstracts for the poster have to be submitted according to ACS rules on or before the deadline for electronic submission using OASYS (http://oasys.acs.org/oasys.htm). Point to the division (CINF) and select Poster session. Applications are accepted for the 2006 Spring ACS Meeting in Atlanta (March 26 - 30, 2006). The deadline for submission an abstract is November 23, 2005. Additionally, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form before February 1st, 2006, to the chair of the selection committee at ggrethe@comcast.net. Any questions related to applying for one of the scholarships should be directed to the same e-mail address.
Winners will be chosen based on content, presentation and relevance of the poster and will be announced at the meeting. The content shall reflect upon the student's work and describe research in the field of chemoinformatics and related sciences. Winning posters will be marked "Winner of the CINF-IO Informatics Scholarship for Scientific Excellence" at the poster session.
Designed to help persons with an interest in the fields of Chemistry and Information to pursue graduate study in Library, Information, or Computer Science, the Scholarship consists of a $1500 honorarium.
The applicant must have a bachelor's degree with a major in Chemistry and related disciplines. The applicant must have been accepted into a graduate Library, Information, or Computer Science program in an accredited institution. Work experience in Library, Information or Computer Science preferred.
The deadline to apply for the 2006 Lucille M. Wert Scholarship is February 15, 2006. Details on the application procedures can be found at: http://www.acscinf.org/cinf/awards/wert_app_01.htm
Applications (email preferred) can be sent to marge.matthews@netbridgetech.com:
Contact address:
Marge Matthews
633 Dayton Rd.
Bryn Mawr, PA 19010-3801
Phone: 610-525-0896
The Council of the American Chemical Society (ACS) met on August 31, 2005 in the JW Marriott Hotel, Washington, DC. It was a full meeting and was followed by a councilor briefing session on ACS executive compensation. Highlights of the session follow the contents summary below.
ACTIONS OF THE COUNCIL
Election Results
* The Committee on Nominations and Elections presented to Council the following slate of nominees for membership on the Committee on Committees for the 2006-2008 term: Cherlynlavaughn Bradley, William H. (Jack) Breazeale, Jr., Theodore M. Brown, Michael J. Brownfield, Peter K. Dorhout, Alan M. Ehrlich, Jurgen H. Exner, Mamie W. Moy, Connie J. Murphy and Don B. Weser. By written ballot the Council elected Cherlynlavaughn Bradley, William H. (Jack) Breazeale, Jr., Peter K. Dorhout, Mamie W. Moy, and Connie J. Murphy.
* The Committee on Nominations and Elections presented to Council the following slate of nominees for membership on the Council Policy Committee for the 2006-2008 term: R. Gerald Bass, Martha L. Casey, Alan B. Cooper, Catherine E. Costello, M. Elizabeth Derrick, Janan M. Hayes, Ann H. Hunt, Valerie J. Kuck, Bonnie A. Lawlor and Charles E. Thomas. Councilors were informed that Stephen T. Quigley was nominated as a petition candidate. By written ballot the Council elected R. Gerald Bass, Martha L. Casey, Janan M. Hayes, Valerie J. Kuck, and Bonnie Lawlor.
* The Council Policy Committee presented to the Council the following slate of nominees for membership on the Committee on Nominations and Elections: David E. Bergbreiter, David S. Crumrine, Steven A. Fleming, Michelle M. Francl, Peter C. Jurs, Roger A. Parker, Robert A. Pribush, Sara J. Risch, Herbert B. Silber and John T. Yates, Jr. By written ballot the Council elected Steven A. Fleming, Michelle M. Francl, Peter C. Jurs, Roger A. Parker, and Sara J. Risch.
Candidates for President-Elect and Board of Directors
* The Council was informed that John W. Kozarich had withdrawn as a candidate for President-Elect. The candidates for the fall 2005 ACS national election were announced as follows:
President-Elect 2006
George E. Heinze, Rockland Technimed, Ltd, New York
Catherine T. Hunt, Rohm and Haas Company, Pennsylvania
Directors-at-Large - 2006-2008
James D. Burke, Retired, Rohm and Haas Company, Pennsylvania
Edwin A. Chandross, MaterialsChemistry, LLC, New Jersey
C. Gordon McCarty, Retired, Bayer Corporation; Adjunct Professor, University of South Carolina
Frankie K. Wood-Black, Conoco Phillips, Texas
Director, District III 2006-2008
Catherine C. Fenselau, University of Maryland
Madeleine M. Joullié, University of Pennsylvania
Director, District VI, 2006-2008
Bonnie A. Charpentier, Genitope Corporation, California
Stanley H. Pine, California State University
N&E Petition on election procedures withdrawn
* The Committee on Nominations and Elections withdrew its petition on election procedures prior to the spring national meeting. This action was to allow the committee to discuss further the issues raised by the Committee on Constitution and Bylaws and to solicit additional input from councilors and other members. The withdrawn petition appeared in the agenda for information only.
Fall meeting 13,040 registrants and 2006 National Meeting Registration Fee = $305
* As of August 30, 2005, the ACS fall national meeting had attracted 13,040 registrants as follows: Regular attendees 7,584; Students 2,715; Guests 478; Exhibit Only 468; and Exhibitors 1,795. The 2006 national meeting registration fee of $305 was announced.
Membership Statistics - 155,567 ACS members
* The Council was informed that as of July 31, 2005, total ACS membership was 155,567. This is an increase of 282 over the end of July 2004.
Special Discussion Item - Vision of ACS Future
* A special discussion item was again put on the Council agenda for this meeting. ACS President William F. Carroll described the process being used to develop a Society vision hypothesis that is to be tested with members, customers, governance and other interested parties. Dr. Carroll described the methods used to get member input at the national meeting. ACS national meeting attendees reported 15 common themes to be considered as important to the Society's future. Dr. Carroll sought Council input on the most frequent themes: diversity, young people, governance, multidisciplinarity, globalization and outreach. Councilors then engaged in a thoughtful, yet lively exchange of their vision of the Society's long-term future.
Local Section Action - change of New Mexico section territory
* On the recommendation of the Local Section Activities Committee, the Council approved a petition for change in section territory for the Central New Mexico Local Section. The annexation is intended to improve services to the ACS members in the northern New Mexico area.
Constitution and Bylaws
* On the recommendation of the Committee on Constitution and Bylaws, the Council approved revised charter bylaws for new local sections and for international chemical sciences chapters.
ACTIONS OF THE BOARD OF DIRECTORS
The Board's Committees and Task Forces
* The Board, through its Committee on Grants and Award, approved the following: nominees for both the 2006 Perkin and Othmer Gold Medals; actions relative to pilot programs of the Petroleum Research Fund; continuation of the Fund's 1% distribution to the Green Chemistry Institute; and approval of a new national award, the ACS Award for Achievement in Research for the Teaching and Learning of Chemistry, sponsored by Prentice Hall Publishers.
* On the recommendation of the Board Committee on Public Affairs and Public Relations, the Board voted to designate the development of Rumford Baking Powder as a national historic chemical landmark.
* The Board approved actions resulting from the Member Satisfaction Survey, and from the Board-Presidential Task Force on Multidisciplinarity as prioritized by the Committee on Professional and Member Relations (P&MR). The Board also authorized P&MR to develop, or ensure the development of action plans for implementation of the task force recommendations in coordination with other appropriate Society entities.
* The Board also received a status report on the activities of the Joint Board-Council Policy Committee Task Force on Governance Review. This task force is charged with conducting a review of the Society's governance structure and Constitution and Bylaws to ensure that the Society has a governing framework to enable it to best fulfill its mission, meet member needs, and remain a world-class organization.
The Society's Promotion of Diversity
* The Board received reports from both the Committee on Professional Training (CPT) and the Committee on Minority Affairs (CMA). CPT briefed the Board on recent training workshops relative to historically black colleges and universities and other African American-serving institutions; and CMA overviewed activities of the ACS Scholars Program. The Board voted to continue the Scholars Program through 2010.
The Society's Publications
* The Board voted to approve the reappointment of several of its journal editors.
The Society's Staff
* The Board received a report from the Executive Director/CEO and several of her direct reports on the activities of the Publications Division, Chemical Abstracts Service and the Society's General Counsel. The Board also reviewed and approved recommendations from the Committee on Executive Compensation on compensation for the Society's executive staff. The compensation of the Society's executive staff receives regular review from the Board.
The Society's Finances
* The Board, through the Committee on Budget and Finance, voted to include requests for funding of the following programs in the development of the Society's 2006 proposed budget:
o A two-year pilot program for ACS High School Chemistry Clubs
o ACS activities in connection with the International Science and Engineering Fair
o A Leadership Development Program that delivers a pool of capable, effective and motivated leaders for volunteer roles throughout the Society
o Reauthorization of, and continued funding for the Green Chemistry Institute
o A complete reinvention of the Society's Web Presence
Councilor Briefing on ACS Executive Compensation
* ACS Councilors were invited to a special briefing on Society executive compensation following the Council meeting. The briefing focused on process: what the Society executive compensation system consists of and how it is benchmarked.
Grace Baysinger and Leah Solla accept the ChemLuminary Award for CINF from
Dwight Chaser, Chair of the Divisional Activities Committee and
Charles Casey, Past President of the ACS
Marge Matthews receives the Meritorious Service Award
from Eileen Shanbrom
I think it is safe to say that Nikolai Zefirov and Steve Heller enjoyed the Washington Meeting
Did you know that the following organizations or concepts are sharing the acronym CINF with us?
Center for Individual Nanoparticle Functionality (CINF)
Central Illinois Neuroscience Foundation (CINF)
Cercle d'Implantologie du Nord de la France (CINF)
Changsha Engineering & Research Institute of Nonferrous
Metallurgy (CINF)
Children in Need Foundation (CINF)
Chronic interstitial nephritis with diffuse zonal fibrosis
(CINF)
Cincinnati Financial Corporation (CINF)
CINF 690 AM Radio - Montreal
Commission de l'Informatique (CINF)
Community Imagery Needs Forecast (CINF)
Conservation Survey Record Information (CINF)
Corrected 1099 Information (CINF)
The second meeting
of the CIC-CINF Committee took place in
While there has been a long relationship between the ACS and the GDCh at the organizational level, these meetings represent the first formal contact of the societies at the divisional level. The general goal of the CIC-CINF Committee is to foster a closer cooperation of the two groups, especially in matters of mutual interest and concern. These include, but are not limited to, recruitment of new members, promotion of the understanding and effective use of chemical information in both academic and industrial settings, and the development of open standards.
The Committee’s
first meeting in
1. A task force was created with the mission of assembling and generating an inventory of existing educational material in the field of chemical information. It will be used as a roadmap for enhancing information literacy and increasing the perception of its importance. It will also serve as a template for the discussion of information standards at the next meeting.
2.
Plans were made to organize the first joint CIC/CINF
symposium at the Fall 2006 ACS meeting in
3. A group was also formed to review and summarize recruitment issues in both divisions.
Persons attending
the Eltville meeting included: Rene Deplanque, Director of FIZ-Chemie Berlin and
Guenter Grethe, organizers of the joint committee; Christoph Steinbeck, chairman
of the CIC Division; Wolfram Koch, Executive Secretary of the GDCh; David
Schutt, ACS Chief Strategy Officer and Director of External Affairs; Andreas
Barth, Director of Online Services, FIZ Karlsruhe; Grace Baysinger, Head
Librarian, Swain Library, Stanford University; Andrea Twiss-Brooks,
Bibliographer for Chemistry, Crerar Library, University of Chicago; Esther
Tobschall, TIB Hannover, Frank Oellien, CIC board member; Bartow Culp, Chemistry
Librarian, Purdue University
The Indiana University School of Informatics has dynamic, innovative programs in many areas of science informatics, including bioinformatics and chemical informatics at both the Bloomington and Indianapolis campuses (IUB and IUPUI). In addition, IUPUI has MS graduate programs in laboratory informatics and health informatics and a developing medical informatics program, plus a BS undergraduate program in Health Information Administration. IUB has added several faculty in complex systems (systems biology), and a Ph.D. track is being formulated in that area. The Department of Computer Science formally joined the School of Informatics at IUB on July 1, 2005, thus expanding our faculty at the Bloomington campus to nearly 60.
The School of Informatics has opportunities for training in chemical informatics and bioinformatics for both undergraduate and graduate students, as well as for people outside the academy. We offer the BS in Informatics with a cognate in chemistry or biology, the MS in Chemical Informatics, the MS in Bioinformatics, and the Ph.D. in Informatics with tracks in both bio- and chemical informatics. The new Ph.D. program is designed to acquaint students with the human, technical, and subject domain aspects of informatics.
Current faculty in the chemical informatics program include Dr. Mu-Hyun Baik, Dr. David J. Wild, Dr. Kelsey Forsythe, and external adjunct faculty members Dr. Dimitris Agrafiotis, Dr. John M. Barnard, and Dr. Thompson N. Doman.
A. Undergraduate Students
The Bachelor of Science in Informatics requires a cognate in a subject discipline. For example, with a chemical informatics cognate, a student takes the equivalent of an undergraduate minor in chemistry (15 semester credit hours) and two courses that are undergraduate versions of I571 and I572 (see below) for a total of 18 semester credit hours in the cognate. A minimum of 34 credits of Informatics courses is also required.
B. Graduate Students
1. MS in Chemical Informatics/MS in Bioinformatics
The MS in Chemical Informatics Program admitted its first students at IUB in 2002, with the Bioinformatics program having started a year prior to that. The MS programs require 36 semester hours, with some core informatics classes and core bioinformatics or cheminformatics courses among the 30 hours of required coursework. The final 6 hours of credit are spent on a capstone project that demonstrates the student's mastery of the tools and techniques learned. Specific requirements for the chemical informatics MS are:
* I501 Introduction to Informatics (3 cr. hrs.)
* I502 Information Management (3 cr. hrs.)
* I571 Chemical Information Technology (3 cr. hrs.)
* I572 Computational Chemistry and Molecular Modeling (3 cr. hrs.)
* Electives: 18 hrs., including (strongly recommended):
o L519 Bioinformatics: Theory and Application (3 cr. hrs)
o L529 Bioinformatics in Molecular Biology and Genetics: Practical Applications (4 cr. hrs.).
A significant amount of software and databases has been amassed for use in the chemical informatics courses (See Table 1).
|
Company |
|
|
ArrgusLab |
(Molecular modeling) |
|
Barnard Chemical
Information |
Toolkit (Clustering) |
|
Cambridge Crystallographic Data
Ctr |
Cambridge Structrual DB &
GOLD |
|
CambridgeSoft |
ChemDraw Ultra |
|
Chemical Abstracts
Service |
SciFinder Scholar |
|
Chemaxon |
Marvin (and other
software) |
|
Daylight Chemical Information
Systems |
Toolkit |
|
FIZ Karlsruhe |
Inorganic Crystal Structure
Database |
|
MDL |
CrossFire Beilstein and
Gmelin |
|
OpenEye |
Toolkit (and other
software) |
|
Sage Informatics |
ChemTK |
|
Serena Software |
PCMODEL |
|
Spotfire |
DecisionSite |
|
STN International |
STN Express with Discover (Anal
Ed) |
|
Wavefunction |
Spartan |
Table 1. Software donated/obtained for use in the chemical informatics program at Indiana University
2. Ph.D. in Informatics: Chemical Informatics Track
This is the standard 90-hour Ph.D. program offered through the Graduate School of Indiana University. The first group of students entered the program in August 2005. The twelve students admitted at IUB include 1 Ph.D. student on the chemical informatics track (the recipient of the Elsevier MDL Excellence in Informatics Fellowship), 3 bioinformatics students, 3 in Human Computer Interaction Design, and the remainder in areas ranging from complex systems to cybersecurity to social informatics.
Table 2. Enrollment in Graduate Science Informatics Programs at Indiana University(Chemical Informatics, Laboratory Informatics, Bioinformatics, Health Informatics) as of 8/13/05
|
MS: Chem |
MS: Lab |
MS: Bio |
MS: Health |
PhD: Chem |
PhD: Bio |
Phd: Health |
TOTAL | |
|
IUB |
3 |
0 |
38 |
0 |
1 |
3 |
0 |
45 |
|
IUPUI |
6 |
15 |
34 |
36 |
0 |
5 |
3 |
99 |
|
TOTAL |
9 |
15 |
72 |
36 |
1 |
8 |
3 |
144 |
C. Continuing Non-Degree Students and Distance Education
Since the first year they were taught in 2001, the chemical informatics courses have pioneered the use of videoconferencing and software conferencing technology to share both computer and human resources. Using such technology, we have expanded our links across the Atlantic Ocean in the past two years. In addition, we have made heavy use of IU's classroom management program (Oncourse). In the fall semester of 2005, a true Distance Education version of the I571 Chemical Information Technology class was offered, with ten students enrolled from California to Connecticut, in addition to the ten on-site students. Among the out-of-state students who enrolled for the I571 class are a patent specialist with a pharmaceutical company, a chemist in another pharmaceutical company, and a researcher at a major bio/cheminformatics software company.
We have just begun to offer our first graduate certificate program. The Certificate in Chemical Informatics will be awarded to those who complete the following courses:
* I571 Chemical Information Technology (3 cr. hrs.)
* I572 Computational Chemistry and Molecular Modeling (3 cr. hrs.)
* I590 Programming for Science Informatics (3 cr. hrs.)
* I553 Independent Study in Chemical Informatics (3 cr. hrs.)
The certificate is available to on-site and distance education (DE) students.
For more information please see the school's web sites at:
http://www.informatics.indiana.edu
http://www.informatics.iuipi.edu
http://www.informatics.iusb.edu
Indiana University Chemical Informatics and
Cyberinfrastructure Collaboratory Project
University Press Release
submitted by Gary Wiggins
Medical scientists must sift through and analyze mammoth amounts of data to find ways to treat disease, and an Indiana University School of Informatics-led team has been assembled to help them develop new discoveries.
The School has been awarded a two-year $500,000 grant from the National Institutes of Health to establish the Chemical Informatics and Cyberinfrastructure Collaboratory (CICC). The research effort will bring together experts in informatics, medicine, computer science, chemistry, biology and scientists from IU’s Pervasive Technology Labs (PTL).
The group seeks to devise an integrated cyberinfrastructure composed of diverse and easily expandable databases, simulation engines and discovery tools such as PubChem, the NIH’s small molecule chemical and biological database. They will use emerging high-capacity computer networks and data repositories and develop grid and Web technology for chemistry research.
“The tools and infrastructure we build will be tested in real-world industries and academic institutions and tested by practicing scientists,” says IU principal investigator Geoffrey C. Fox, Ph.D., professor of informatics and director of PTL’s Community Grids Lab. “Ultimately, our work will help chemists better understand the mechanisms applicable to new methods of drug synthesis and may lead to new therapies for cancer, Alzheimer’s disease and other devastating disorders.”
The CICC also will pave the way for new academic courses and chemical informatics research at IU, notes Informatics Dean J. Michael Dunn, Ph.D. The School offers graduate degrees in chemical informatics at its campuses in Bloomington and Indiana University-Purdue University Indianapolis.
“It will be necessary for future scientists to integrate new methods of information technology and fundamental chemical expertise in life sciences research and discoveries,” Dunn says. “We are developing that talent today and the CICC will advance educational and research opportunities for tomorrow’s students.”
Michael A. McRobbie, vice president of information technology and chief information officer at Indiana University, envisions other benefits as the CICC unfolds. “The grant builds upon the strong base of research under way at IU,” McRobbie says. “The accomplishments of the School of Informatics and the Pervasive Technology Labs have been a tremendous boon to our scientific accomplishments and ability to compete for and receive external research funding.”
Among the researchers involved in the CICC: Gary Wiggins (informatics), Mu-Hyun Baik (informatics/chemistry), Randall Bramley (computer science), Peter Cherbas (Center for Genomics and Bioinformatics), Richard DiMarchi (chemistry), Keith Dunker (informatics, medicine and Center for Computational Biology and Bioinformatics), Dennis Gannon (computer science), Marlon Pierce (PTL), Beth Plale (computer science) and David Wild (informatics).
They will be assisted by
leaders from the computer and pharmaceutical industries
Editor's Note -
There were actually six of the NIH awards given
out at this time to establish exploratory centers for cheminformatics
research. Here’s the complete
list:
| Tropsha, Alexander |
Carolina
Exploratory Center for Chemoinformatics Research |
| Fox, Geoffrey |
Chemical
Informatics Cyberinfrastructure |
| Shedden, Kerby |
MACE-Michigan
Alliance for Cheminformatic Exploration |
| Hughes-Oliver, Jacqueline |
Comparative
and Web-Enabled Virtual Screening |
| Breneman, Curtis M |
Establishment
of the RPI Exploratory Center for Cheminformatics |
| Clemons, Paul A |
General
Data-analysis Tools to Relate Chemical Diversity to Biological
Outcomes |
New version brings powerful online research platform to scientific community
Washington D.C.-August 29, 2005- Elsevier MDL today announced a new Mac OS X version of its successful DiscoveryGate(r) content platform. The release is fully Tiger compatible and offers the scientific community broader access to a structure-searchable online platform for integrated researching of scientific content from databases, journal articles, patent publications and reference works.
"As DiscoveryGate's popularity has steadily grown, one thing we clearly heard from customers was the desire for a Mac-compatible version," said Elsevier MDL CEO Lars Barfod. "We're excited to deliver DiscoveryGate for Mac OS X and expand the availability of this fully integrated platform to help researchers rapidly find critical scientific information from a broad array of sources."
"The unique combination of rock solid UNIX stability and ease-of-use of the Mac interface has driven increasing adoption of Mac OS X in the research, science and engineering fields," said Ron Okamoto, Apple's vice president of Worldwide Developer Relations. "We're thrilled that Elsevier MDL has built upon the success of DiscoveryGate by making its powerful research tool available on the world's most advanced operating system."
DiscoveryGate incorporates recent upgrades to provide faster responses to complex queries, improved usability and easy installation and maintenance. New data sources recently available through the platform include the xPharm(r) database, the world's largest pharmacological reference work, and MDL(r) Patent Chemistry Database, an extensive collection of reaction and substance data for scientists. For more information, visit discoverygate.com or contact an Elsevier MDL Account Manager.
About Elsevier MDL
Elsevier MDL provides informatics, database and workflow solutions that accelerate successful life sciences R&D by improving the speed and quality of scientists' decision making. Researchers around the world depend on Elsevier MDL for innovative and reliable discovery informatics software solutions and services augmented by 400 Elsevier chemistry and life sciences journals and related products. For more information, visit http://www.mdl.com/. Elsevier is a world-leading publisher of scientific, technical and medical information products and services. For more information visit http://www.elsevier.com/.
Elsevier is part of Reed Elsevier Group plc, a world-leading publisher and information provider. Reed Elsevier's ticker symbols are REN (Euronext Amsterdam), REL (London Stock Exchange), RUK and ENL (New York Stock Exchange). For more information visit http://www.reedelsevier.com/.
MDL and DiscoveryGate are registered trademarks of MDL Information Systems, Inc. ('Elsevier MDL') in the United States. All rights reserved. xPharm is a registered trademark of Elsevier Inc., in the United States and other countries. All other trademarks mentioned in this document are the property of their respective owners.
Dr. M. Fiona Shortt de Hernandez
Managing Editor, Science of Synthesis
Science of Synthesis Version 3.0 was released on August 15th, 2005. This new release introduced a completely redesigned interface in addition to brand new functionality. The product can be found at the Thieme Chemistry Web site under http://www.science-of-synthesis.com/.
A total of 19 volumes can now be accessed using the electronic product which means that over 240 contributions (from expert scientists), 10 500 experimental procedures, 80 000 reference citations, 1 700 patent citations, and 22 200 illustrative schemes are included. The key topics covered are organometallics; hetarenes and related ring systems; nitriles, isocyanides, and derivatives; ketones; and heteroatom analogues of aldehydes and ketones. This information together with the Houben–Weyl legacy archive means that the user has access to pertinent synthetic chemistry information from the early 1900s up to the present day.
New functionality includes navigation tools i.e. frame tiling buttons (red, yellow, and green) which mean that the user can define their preferred view e.g. view both the table of contents and full text side-by-side, or view either frame in full screen for easy reading. The table of contents on the left-hand-side is now expandable and therefore enables fast access to related content.
New search functionality means that structure and reaction searching is enabled via ISIS/Draw, ChemDraw 7.0, an inbuilt Java applet and the possibility of uploading Molfiles. It is possible to refine your structure/reaction search via CAS Registry Number. Also, the new Name Reactions search option gives you the chance to browse through well known reactions illustrated in the series.
Other new features include the ability to print out multiple contributions using the table of contents and the provision of a new high quality print out. A new hitlist presentation enables the selection of hits and overall refinement of the list. Information buttons have been included throughout the product.
In general the look and feel of the Houben–Weyl legacy archive has changed so that it now has a very similar appearance as well as functionality to the Science of Synthesis module. This means that it is easier to access individual PDF files and select them as well as print or save the appropriate results. Language is also clearly differentiated i.e. German contributions are identified using pointer flags, and navigation is much easier.
Science of Synthesis Version 3.0 truly is then the organic chemist’s most important companion when defining a new synthesis route, preparing a student’s tutorial, refining a production process further, or even getting a handle on a creative outburst.
Emeryville, CA – September 15, 2005 – Based on customer feedback and industry requirements, IO Informatics has released a new version of Sentient Suite, available immediately. Sentient Suite, Version 2.7, is the first of several updates planned for thenext eighteen months, as development schedules accelerate.
The Sentient Suite allows a user to assemble, view, analyze and search very disparateinformation in a common environment. The disparate data can be numeric values, images, spreadsheets, web content, public or private databases, or information from applications. This ensures the life scientist gets access to all of the information pertaining to the discovery task at hand, guaranteeing that no stone is left unturned and all evidence is considered when it comes to making crucial drug discovery decisions.Enhancements include new knowledge-building functionality based on all accessible information sources and workflow management of projects across experiments and methods:
| Scientific data and laboratory integration and management system
(SDMS, LIMS)for regulatory compliant data management and processing (HIPAA,
GLP, GMP,21.11 CFR) |
| Single or batch data object creation from proprietary applications,
files, databasesor instruments – for unified viewing, sharing and analysis
using previously inaccessible data |
| Integration of numeric values, images spreadsheets, web content,
public or private databases, information from applications into a common,
unified data object environment |
| Support for distributed collaboration and security, including data
access control,privilege management and data state management |
| “Point and click” graphical and “plain English” query tools search
internal and external data sources – including data available in-house or via
the Web |
| Universal data normalization and analysis tools from unified image/data analysis |
| Template-based, user-definable, searchable index on every data object |
| Import, curate and propagate attachments and indexed information across datasets |
| Applications launching provides flexibility and audits use of 3rd party applications |
| User log and audit functions for queries, data state and processing histories |
| Extensive copy and export tools for reporting includes XLS, XML,
HTML, image and text. |
The two most trusted names in mass spectrometry now a single comprehensive library
Hoboken, NJ, August 29, 2005 - Global
publisher John Wiley & Sons, Inc., today announced the publication of the
Wiley Registry 7th Ed./NIST 2005 Mass Spectral
Library, a comprehensive library of more than 461,000 mass spectra that
combines - for the first time - the Wiley Registry of Mass Spectral Data(tm),
7th edition and the NIST/NIH/EPA Mass Spectral Library 2005, the two most
trusted names in mass spectrometry.
The Wiley Registry 7th ed/NIST '05
library's coverage is extensive and includes: pharmaceuticals, illegal drugs,
chemical weapons, environmental pollutants, metabolites, flavors and fragrances,
and various compounds of interest. Wiley recommends this library for all
laboratories operating urgent care, emergency response, or other vital missions,
where immediate compound identification is critical.
Wiley Registry 7th
Ed./NIST 2005 Mass Spectral Library features 820,528 unique chemical names and
222,553 unique CAS numbers. Formats include NIST MSSearch/Thermo Xcalibur and
Agilent Chemstation.
For more information about Wiley Registry 7th
Ed./NIST 2005 Mass Spectral Library, as well as other Wiley database products,
please visit http://www.wiley.com/go/databases.
Wiley Scientific, Technical, and Medical
Databases is the leading publisher of spectroscopy libraries for mass
spectrometry, infrared (IR), and nuclear magnetic resonance (NMR)
spectroscopists. Wiley also publishes highly curated peer-reviewed databases
Organic Reactions, Organic Syntheses, and Wiley Database of Polymer Properties.
Available online and for direct use with scientific instruments, Wiley's data is
relied on for homeland defense, forensics, toxicology, pharmaceutical research,
and environmental health and safety.
Founded in 1807, John Wiley & Sons, Inc., provides must-have content and services to customers worldwide. Its core businesses include scientific, technical, and medical journals, encyclopedias, books, and online products and services; professional and consumer books and subscription services; and educational materials for undergraduate and graduate students and lifelong learners. Wiley has publishing, marketing, and distribution centers in the United States, Canada, Europe, Asia, and Australia. The Company is listed on the New York Stock Exchange under the symbols JWa and JWb. Wiley's Internet site can be accessed at http://www.wiley.com/.
Dr. Rudolph
Potenzone has joined CambridgeSoft as Vice President of Enterprise
Solutions. Dr. Potenzone is a co-founder of ChemTelligence Partners and prior to
joining CambridgeSoft was the Senior VP of Business Development at Ingenuity.
With more than 25 years of cheminformatics experience, Dr. Potenzone has held
the position of CEO of LION bioscience Inc., at MDL as Senior Vice President of
Marketing & Development where he managed the design, development and
marketing of the company's software and database products. Earlier, Dr.
Potenzone was Director of Research and New Product Development at Chemical
Abstracts Service (CAS), the group that developed SciFinder. Prior
to CAS, Dr. Potenzone held senior position at Polygen/Molecular Simulations,
Inc.
Rudy Potenzone, Ph. D.
VP Enterprise
Solutions
CambridgeSoft
100 Cambridgepart Drive
Cambridge MA
02140
email: rpotenzone@cambridgesoft.com
cell:
(925) 963-5473
voice: (617) 588-9328
FAX: (925)
426-7287
Eileen Shanbrom, CINF Chair for 2005, was appointed Director of New Product Development at Chemical Abstracts Service.
Congratulations and good luck to Rudy
and Eileen on your new positions.