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ACS report
by Wendy Warr 20 Feb '08

20 Feb '08

Chemical Information and Computation 2007, Number Two Report on the 234th ACS National Meeting and Exposition, Boston, MA, August 19-23, 2007 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 last six months of 2007 * accurate transcripts of 29 presentations, complete with color figures and literature references, with the following themes: * drug reprofiling (10 papers) * Herman Skolnik Award Symposium, honoring Robert Pearlman (9 papers) * Chemical Abstracts Service 100th Anniversary (5 papers) * cheminformatics techniques in bioinformatics-related applications (2 papers) * open meetings of the ACS committees on ACS Publications and CAS * tautomer generation (poster) * NLP and substructure search for literature mining (poster). 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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First call for papers: ChemAxon European User Group Meeting - May 7-8, Visegrad, Hungary
by aa 11 Feb '08

11 Feb '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 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 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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ChemAxon announcement: Marvin and JChem 5 released
by aa 19 Jan '08

19 Jan '08

Excuse cross postings. ChemAxon's Marvin 5 and JChem 5 have been released, to download please visit: http://www.chemaxon.com/download.html Marvin 5 new feature thumbnail: * Completely re-factored; new customizable GUI with more professional default layout, ChemDraw and ISIS/Draw-like configuration options, drag and drop 'My Templates' toolbar. * Copy/paste live objects to Word, Excel, etc. (OLE). * New chemical features for drawing coordinative bonds and Markush features (variable attachment points, repeating groups). * New Calculator Plugins for IUPAC name generation and Markush enumeration. * Full listing of new Marvin features is here: http://www.chemaxon.com/marvin/index.html JChem 5 new feature thumbnail: * New table types for storing query substructures and Markush libraries. * JChem Cartridge has improved installation and major performance improvements. * Progressive return of database search results (very fast first results). * Support for coordination compound and Markush structure storage and search. * libMCS clustering supports much larger input sets (100,000+), more chemical features (ie keeping rings intact, etc), speed improvements, R-table visualization * Full listing of new JChem features is here: http://www.chemaxon.com/jchem/index.html Hope you enjoy the new features, we are looking forward to your feedback. Best regards Alex Alex Allardyce Dir. Marketing, ChemAxon

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Workflow and Pipelining in Cheminformatics
by Wendy Warr 21 Dec '07

21 Dec '07

Workflow and Pipelining in Cheminformatics My latest column at http://www.qsarworld.com/qsar-workflow1.php (Open Access) 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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CSA Trust Newletter
by Wendy Warr 26 Nov '07

26 Nov '07

Apologies for duplicate postings. The latest issue of the CSA Trust Newsletter is now online at http://www.csa-trust.org/news07/Issue16.pdf. It is full of useful cheminformatics items: news, meeting reports, calls for papers, awards and award announcements, people and places. 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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It's not just a "newsletter"...
by Wendy Warr 11 Sep '07

11 Sep '07

May I take the liberty of reminding you about the August 2007 issue of my report Chemical Information and Computation, based on the Spring 2007 ACS meeting: 141 pages including accurate transcripts of 30 presentations (complete with color figures and literature references), news from almost 80 companies, and shortened press releases for the first six months of 2007. The full contents list is on the Web at http://www.warr.com/morepubs.html. 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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New beta release of InChI
by Wendy Warr 06 Sep '07

06 Sep '07

This message from Alan McNaught mcnaught(a)ntlworld.com may be of interest to subscribers: A new beta-release of the InChI software is now available from the IUPAC web site (see www.iupac.org/inchi) The principal new features of this release are: (1) A fixed-length (25-character) condensed digital representation of the Identifier to be known as InChIKey. In particular, this will * facilitate web searching, previously complicated by unpredictable breaking of InChI character strings by search engines * allow development of a web-based InChI lookup service * permit an InChI representation to be stored in fixed length fields * make chemical structure database indexing easier * allow verification of InChI strings after network transmission. An example of InChI with its InChKey equivalent is shown below. There is a finite, but very small probability of finding two structures with the same InChIKey. For duplication of only the first block of 14 characters this is 1.3% in a thousand million, equivalent to a single collision in one of 75 databases of one thousand million compounds each. ______________________________________________________________ Caffeine: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW First block (14 letters), encodes molecular skeleton (connectivity): RYYVLZVUVIJVGH Second block (8 letters), encodes proton positions (tautomers), stereochemistry, isotopes, reconnected layer: UHFFFAOY Flag character, indicates InChI version, presence/absence of fixed H layer,isotopes, and stereochemistry: A Check character: W _______________________________________________________________ (2) Restructured InChI-generating software that separates key steps in its creation from an input chemical structure file. Among other uses, this allows checking of intermediate results to enable easier testing and development of InChI-based applications. (3) Bug fixes designed to withstand malicious attempts to attack a Web server by providing a specially designed InChI string input to InChI binaries. We would welcome reports of your experiences with this new release and, of course, any problems. Alan McNaught (InChI project coordinator) Steve Heller Igor Pletnev Steve Stein Dmitrii Tchekhovskoi 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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Report on Spring ACS meeting
by Wendy Warr 15 Aug '07

15 Aug '07

Chemical Information and Computation 2007, Number One Report on the 233rd ACS National Meeting and Exposition, Chicago, March 25-29, 2007 The contents list is on the Web at <http://www.warr.com/morepubs.html> http://www.warr.com/morepubs.html. The report includes: * news from almost 80 companies (including some not exhibiting) * shortened press releases for the first six months of 2007 * accurate transcripts of 30 presentations, complete with color figures and literature references, with the following themes: o computer-assisted drug design, honoring Yvonne Martin (11 papers) o rational drug design (paper by Jorgensen) o de novo design coupled to synthetic feasibility (2 papers) o advances in 3D pharmacophores and 3D searching (2 papers) o advanced mining and use of life science information (6 papers) o chemical information, honoring Gary Wiggins (2 papers) o information resources (2 papers) o social networking tools (paper by Warr) o open meeting of the ACS committees on ACS Publications and CAS o MCS-based hierarchical clustering and pKa calculation (two posters). 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

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FW: New Free Seminar announced for ICIC meeting in October
by Wendy Warr 05 Jul '07

05 Jul '07

Posted to multiple lists on behalf of the ICIC committee. Apologies for any duplicates. Prous Science will be hosting and organizing a pre-conference seminar on "Biomarkers, Drug Development and the Advent of Personalized Medicine". Keynote speaker will be Jeffrey S. Ross (Albany Medical College). The seminar will take place at the Hotel Melia Sitges on Sunday October 21, starting at 5 pm and finishing at 7 pm. It will be followed by the ICIC welcoming cocktail and dinner, also hosted by Prous Science. Attendance at the Prous seminar is free of charge, but prior registration is required in order to be able to control numbers attending. This new pre-conference seminar joins the post-conference tutorial by Stephen Arnold (afternoon of Wednesday October 24) in framing this year's ICIC meeting in Sitges (Barcelona). Full details of the Prous Science seminar, in addition to all the other ICIC events, are available by clicking on the ICIC link at http://www.infonortics.com and following the event links. The early booking rate for the ICIC meeting expires on August 6, 2007. If you are coming and have not yet booked, do it now to save money. 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 *************************** Infonortics Ltd 15 Market Place Tetbury GL8 8DD, England Tel: +44 (0)1666 505 772 Fax: +44 (0)1666 505 774 Email: harry.collier <at> infonortics.com Alternative email: hcollier <at> gmail.com **********************************

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1992 and 15 years on
by Wendy Warr 26 Jun '07

26 Jun '07

Apologies for duplicate postings. http://www.warr.com/15years.html What happened in the world at large, and in the world of cheminformatics, in 1992. Do send any corrections and additions. 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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