- chemweb - imperial.ac.uk

Articles on InChI, and on education
by Wendy Warr 19 Jan '09

19 Jan '09

My latest column on QSARWorld.com describes the state-of-the-art of the IUPAC Chemical Identifier, InChI. http://www.qsarworld.com/INCHI1.php The previous column covered cheminformatics education. http://www.qsarworld.com/cheminformatics-education.php Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com

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Collaborative Drug Discovery Receives Gates Foundation Grant
by Wendy Warr 21 Nov '08

21 Nov '08

Collaborative Drug Discovery Receives Gates Foundation Grant to Support the Development of a Database to Accelerate Discovery of New Therapies Against Tuberculosis Burlingame, Calif., Nov. 18, 2008 /PRNewswire/ -- Collaborative Drug Discovery, Inc. (CDD) today announced that it has received a grant for $1,896,923 from the Bill & Melinda Gates Foundation to develop a collaborative database that will enable scientists to archive, mine, and selectively collaborate around their research data to discover new cures for tuberculosis (TB). The TB bacillus infects approximately one third of the world's population and the disease kills over 1.5 million people every year. The CDD TB database will integrate the efforts of academic, other non-profit, and corporate laboratories distributed across the globe and accelerate the discovery of new therapies against this deadly disease. CDD also announced that it has hired Sean Ekins, PhD, as Director of Collaborations for the project. "The neglected disease research community needs new ways to integrate disjointed drug discovery efforts so that dispersed labs can form efficient virtual pharmaceutical organizations," said Dr. Ekins. "This project will spark collaborative efforts to discover more effective drugs against TB that are less expensive and easier to administer." "This grant promotes our goal of developing more effective medicines for those in developing countries who need them most," said Ken Duncan, Senior Program Officer at the Gates Foundation. "CDD's technology will help the entire TB research community to collaborate more easily. We hope it will speed the scientific breakthroughs urgently needed to make effective therapies more accessible to the world's poorest people, and confront the challenges of multidrug- and extensively drug-resistant TB strains." The two-year project will initially involve eight academic research groups and later expand to include other participants. "CDD has already established its software platform as an indispensable tool for many scientists studying neglected infectious diseases including TB," said Professor Carl Nathan, MD, Chairman, Department of Microbiology and Immunology at Weill Medical College of Cornell University. "This grant from the Gates Foundation will encourage many more researchers to participate in the CDD community." "We are thrilled that the Gates Foundation is supporting this project," said Barry Bunin, PhD, CEO & President of CDD. "Early on, CDD decided to focus on supporting humanitarian as well as commercial drug discovery. This grant validates that decision and provides a model for CDD to work with industry and other foundations targeting additional specific diseases." CDD is currently working with the Myelin Repair Foundation (MRF), which has pioneered a research paradigm that organizes diverse academic groups into highly-structured collaborations with a sharp focus on outcomes. "We are delighted to see more organizations and researchers endorse the emerging collaborative model for drug discovery," said Scott Johnson, President and Founder of the Myelin Repair Foundation (MRF). The MRF and CDD recently partnered to customize CDD's tools as part of a proof-of concept program to organize data from the MRF's highly-structured myelin repair scientific collaboration. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com

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CSA Trust Newsletter
by Wendy Warr 25 Oct '08

25 Oct '08

The Winter 2008 issue of the CSA Trust newsletter is now he Web at http://www.csa-trust.org/News08/Issue18.pdf. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com

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ACS Report series, issue 31
by Wendy Warr 27 Aug '08

27 Aug '08

Chemical Information and Computation 2008, Number One 235th ACS National Meeting and Exposition New Orleans, LA, April 6-10, 2008 The contents list is on the Web at http://www.warr.com/morepubs.html. The report includes: * news from more than 70 companies (including some not exhibiting) * condensed press releases for the first six months of 2008 * accurate transcripts of presentations, complete with color figures and literature references, with the following themes: * public cheminformatics resources * cheminformatics implications of collaborations between academia and industry * cheminformatics education * challenges in structure searching * open meetings of the ACS committees on ACS Publications and CAS * report of a panel discussion on evolving use of chemical information, touching on topics such as networked biology, visualization, small molecules and properties, searching and Web 2.0, generating knowledge, search interfaces, serendipity, recommendations, text mining, data quality, data capture and data sharing. Our 140-page reports provide twice-yearly updates on the state of the art in chemical information, computational chemistry and electronic publishing. Contact me by email for further details. Wendy Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com <http://www.warr.com/>

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Solubility Prediction Challenge
by Wendy Warr 30 Jul '08

30 Jul '08

The editors of the Journal of Chemical Information & Modeling and the authors of the manuscript, Llinàs, A.; Glen, R.; Goodman, J., Solubility Challenge: Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements?, J. Chem. Inf. Modeling, ASAP Release Date: July 15, 2008. have arranged a Solubility Prediction Challenge. The goal of this Challenge is not to identify a winning group, but rather to advance our general understanding of how to better perform solubility estimations. Because of your work in the area of physical property and ADME calculations and predictions, we would like to encourage you to consider being a participant in this Solubility Prediction Challenge. All predictions are due 8 weeks from the release date, July 15, 2008, of the manuscript as part of the JCIM ASAP and the initial posting of the Challenge announcement on the JCIM homepage; that is, no later than Friday, September, 19, 2008. Participants are to provide a five letter contestant code name which will be used in reporting the results of the Challenge. No actual names of the participants will be published with the results of the Challenge. Additional details and rules of the Challenge are given in the Challenge announcement on the JCIM homepage beginning July 15, 2008. Sincerely, The JCIM Editors Journal of Chemical Information and Modeling Professor William L. Jorgensen, Editor in Chief Yale University Department of Chemistry P. O. Box 208107 New Haven, CT 06520-8107 Phone: 203-432-4118 Fax: 202-513-8628 E-mail: eic(a)jcim.acs.org Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com

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WorldWideScience.org
by Wendy Warr 08 Jul '08

08 Jul '08

Apologies for duplicate postings: The National Research <http://www.nrc-cnrc.gc.ca/> Council of Canada (NRC) has joined a multilateral alliance to govern a quickly growing online access point to the world's research information - WorldWideScience.org <http://worldwidescience.org/> . Officials representing 38 countries recently met in Seoul, Korea, to move WorldWideScience.org from a partnership-based organisation to an organisation governed by a multinational alliance. The alliance began as a bilateral 'intent to partner' agreement, signed in January 2007. Other nations were then invited to join the collaboration and the transition to multilateral governance began in June 2007 at the International Council for Scientific and Technical Information (ICSTI) General Assembly in Nancy, France. It was then formally established to serve as the permanent governance structure for WorldWideScience with eleven founding member organisations representing 38 countries. In addition to the member countries, ICSTI will serve as a member and primary sponsor for WorldWideScience. The NRC Canada Insitute for Scientific and Technical Information (NRC-CISTI) was part of the delegation that signed the 'founding and purpose' document for the WorldWideScience Alliance restating the Alliance's goal to provide a single, sophisticated point of access to diverse scientific resources and knowledge from nations around the world. This alliance is projected to further enhance Canada's position as a leader in science and technology information and strengthens the nation's innovation system by enabling access to world of information. The WorldWideScience Alliance website will provide visitors with free real-time search of national scientific databases, such as NRC-CISTI's collection, the collection of the Canadian Agriculture Library (CAL), as well as the NRC-CISTI-Myilibrary eBook Loans collection, from around the globe. WorldWideScience will allow users to query from over 200 million pages of science and technology information that are not available through popular search engines. Dr. Wendy A. Warr Wendy Warr & Associates 6 Berwick Court, Holmes Chapel Cheshire, CW4 7HZ, England Tel./fax +44 (0)1477 533837 wendy(a)warr.com http://www.warr.com

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I gave your name...
by jerzor via GoodTree 29 May '08

29 May '08

http://goodtree.com/invited/8740441/51/chemweb@ic.ac.uk/7fa4af93 Please accept my invitation to the website that is connecting all the good people around us. --- This email sent by jerzor(a)yahoo.com through GoodTree LLC., 703 Market St. #470, San Francisco, CA 94103. No more invites, please: http://goodtree.com/opt_outs/?email=chemweb@ic.ac.uk&a=4b5638e6

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Re: [chemweb] ChemAxon's European User Group Meeting - 7-8 May, Visegrad, Hungary - Program announcement and call for participants
by aa 27 Mar '08

27 Mar '08

Good day, The program is now available for ChemAxon's 2008 European User Group Meeting being held on Wednesday and Thursday, May 7-8th at the Thermal Hotel Spa in Visegrad, Hungary. The meeting will preceded by a workshop and training day on May 6th. The meeting will feature presentations from ChemAxon users, a lightning presentation session and exhibition from ChemAxon Partners and the latest updates on product developments. Preceding the meeting will be a 2 track workshop and training day for both end users and developers. As usual we will have extensive social events for attendees to mix and enjoy. To find out more about the meeting, register or submit a poster abstract (open until April 15th) and view the program, please visit: http://www.chemaxon.com/UGM/08/index.html. To find out more about the topics for the training and workshop day please visit: http://www.chemaxon.com/training/0508.html See you there. Alex Confirmed speakers include: Péter Várkonyi, Astra Zeneca R&D Davide Audisio, Aureus Pharma Dragos Horvath, CNRS Catherine Reisser, Evotec Alistair Sedwell, Evotec Wayne Mitchell, Experiment Research Centre, Singapore Shunichi Ozawa, Infocom Lutz Weber, OntoChem Eszter Hazai, Virtua Drug ChemAxon Partners (tbc) - see partner listing here: http://www.chemaxon.com/partners/integrators.html -- Alex Allardyce Dir. Marketing, ChemAxon

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ChemAxon Chinese cheminformatics overview and Free Academic Package seminar series: April 21-24, Chengdu, Changsha, Beijing, Hangzhou, China
by aa 26 Mar '08

26 Mar '08

Please excuse cross postings. To see Chinese language version of this information please visit: http://www.chemaxon.com/kanji2/China_0408.html *ChemAxon announces a series of lectures and demonstrations taking place between April 21st and 24th at Universities in Chengdu, Changsha, Beijing and Hangzhou, China.* Dr. Zhenbin Li will present "Cheminformatics and Its Role in Biological and Pharmaceutical Research and Development" which will be followed by "An Introduction to ChemAxon's Free Academic Package" and demonstration of ChemAxon software by Alex Allardyce of ChemAxon. All presentations are in Chinese or with Chinese translation. The seminars are open to all comers. Locations and timings: * April 21st 9:30 Chemistry building, College of Chemistry, Sichuan University, Chengtu, China * April 22nd 9:30 College of Chemistry and Chemical Engineering, Central South University, Changsha, China * April 23rd 14:30 Institute of Process Engineering Chinese Academy of Sciences, Beijing, China * April 24th 14:30 Department of Chemistry, Zhejiang University, Hangzhou, China Topics to include * What is cheminformatics? * Drug discovery process and its reality * Components and methodologies * SAR, QSAR, and drug-like properties * Modeling, CAMD, and optimization * Challenges pharmaceutical and biotechnology companies are facing * Technologies and expertise biotechnology and pharmaceutical companies are seeking * Tools commercially available * Live demonstration of ChemAxon functionality * ChemAxon?s free Academic Package and other free provision of software To confirm attendance and receive notifications of event location please email "aa__(a)__chemaxon__.__com". To find out more about ChemAxon's free software and Academic Package and to download, please visit: http://www.chemaxon.com/prices.html Please do forward this message to those of interest. Many thanks. Alex -- Alex Allardyce Dir. Marketing, ChemAxon

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Final call for papers: ChemAxon European User Group Meeting - May 7-8, Visegrad, Hungary
by aa 03 Mar '08

03 Mar '08

Excuse cross postings Good day, ChemAxon's 2008 European User Group Meeting will be held on Wednesday and Thursday, May 7-8 at the Thermal Hotel, in Visegrad, Hungary, nearby Budapest. The meeting will be preceded by a Developer Workshop and Training day on May 6th. We are inviting those interested in presenting at the meeting to submit abstracts for review. The deadline for receipt of oral abstracts is March 17th and April 15th for poster abstracts. To submit your abstract please visit: http://www.chemaxon.com/ugm.php Presentations should address how ChemAxon toolkits have been implemented into informatics systems & products, contributed to scientific discovery through generating scientific results and enabled the process of life science discovery. To find out more, please review the meeting main page (http://www.chemaxon.com/UGM/08/index.html) this 2007 meeting report by Wendy Warr (http://www.chemaxon.com/UGM/07/07_UGM_report_Warr.html) or visit the previous meeting archives which include original presentations (http://www.chemaxon.com/UGM/ugm_land.html) We hope you can participate in what has proven to be a most interesting and enjoyable cheminformatics event. See you there. Alex Alex Allardyce Dir. Marketing, ChemAxon

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