From owner-chemistry@ccl.net Sun Mar 25 12:17:00 2007 From: "Tudor Oprea toprea-#-salud.unm.edu" To: CCL Subject: CCL: A Symposium Honoring Yvonne C. Martin 3/25/07 in Chicago Message-Id: <-33900-070324124002-6880-TCelyapydOBQGI0wwgewmw__server.ccl.net> X-Original-From: "Tudor Oprea" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=US-ASCII Date: Sat, 24 Mar 2007 09:58:07 -0600 Mime-Version: 1.0 Sent to CCL by: "Tudor Oprea" [toprea{:}salud.unm.edu] All, In case you are at the ACS in Chicago this week, please stop by to listen to, and honor, Yvonne C. Martin. She is retiring after an extraordinary career (40 years at Abbott Labs), and we are pleased to have the chance to recognize her tremendous influence in the areas of computer-aided ligand design, cheminformatics, QSAR, and drug discovery. She has shaped the areas of QSAR (after spending time with Corwin Hansch), structure-based design (she did influence Tack Kuntz and Peter Kollman), pharmacophore search (her Alladin lamp influenced John VanDrie and Dave Weininger) and cheminformatics (think similarity search post-HTS). Of course, these are her unseen influences - for those of you who are curious, you can also reed about her work in books and publications. She served as Chair of the QSAR Society, 2000-2005. Please stop by, if you are at the ACS. There will be a reception afterwads. http://oasys2.confex.com/acs/233nm/techprogram/S22855.HTM http://oasys2.confex.com/acs/233nm/techprogram/S22896.HTM Tudor I. Oprea Chair, Cheminformatics and QSAR Society, www.qsar.org and Alex Tropsha Vice-Chair, Cheminformatics and QSAR Society, www.qsar.org co-organizer of the Symposium From owner-chemistry@ccl.net Sun Mar 25 19:57:01 2007 From: "Rajarshi Guha rguha%a%indiana.edu" To: CCL Subject: CCL: Last Call For Papers: 'Cheminformatics Techniques in Bioinformatics-Related Applications' at the Fall ACS National Meeting Message-Id: <-33901-070325193428-9083-1YqYHK+1Y694T8tyZJ7QZg[]server.ccl.net> X-Original-From: Rajarshi Guha Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Sun, 25 Mar 2007 19:34:00 -0400 Mime-Version: 1.0 Sent to CCL by: Rajarshi Guha [rguha_-_indiana.edu] 234th ACS National Meeting, Boston, MA. August 19-23, 2007 CINF division Cheminformatics Techniques in Bioinformatics-Related Applications ----------------------------------------------------------------- Dear Colleagues, The field of bioinformatics utilizes a variety of different forms of representation ranging from string sequences to 3D molecular structure. Though cheminformatics generally focuses on the structure of small molecules, there have been a number of applications of cheminformatics techniques to problems in the field of bioinformatics. Examples include similarity measures for DNA and peptide sequences, topological descriptors applied to proteomic maps and so on. In addition, though many biological problems involve molecular structures, traditional cheminformatics techniques may require modifications to efficiently handle large structures such as proteins. Finally a number of topics broadly related to systems biology, such as metabolic networks and mass spectrum prediction, can involve the analysis of chemical structure. You are invited to submit papers that cover issues in the * Applications of cheminformatics techniques and concepts to biological and bioinformatics problems * Extension and tailoring of cheminformatics algorithms to handle bioinformatics problems * Applications of cheminformatics in a systems biology context Please use OASYS (http://oasys.acs.org/acs/234nm/cinf/papers/index.cgi) to submit your abstracts. The deadline for submitting abstracts is April 2nd, 2007. Synposium organizers: Rajarshi Guha and Leah Solla School of Informatics Physical Sciences Library Indiana University Cornell University rguha_-_indiana.edu lrm1_-_cornell.edu Ph: 814-404-5449 Ph: 607-255-1361 ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Breadth-first search is the bulldozer of science. -- Randy Goebel From owner-chemistry@ccl.net Sun Mar 25 20:32:01 2007 From: "Adam Tenderholt atenderholt=gmail.com" To: CCL Subject: CCL:G: Gaussian: Output overlap matrix Message-Id: <-33902-070324135944-12582-d3nIV0Yg22fYFJjKtrB6kw||server.ccl.net> X-Original-From: "Adam Tenderholt" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 24 Mar 2007 09:55:19 -0700 MIME-Version: 1.0 Sent to CCL by: "Adam Tenderholt" [atenderholt+/-gmail.com] Joe, I've been using iop(3/33=1) to have the overlap matrix in the atomic basis printed in the output. Adam On 3/23/07, Joaquin Barroso Flores joaco_barroso-x-yahoo.com wrote: > Hi Joe, > > This is just from the top of my head, so im not really sure it works so try > it as a test and let me know wether it worked or not. IOP(6/35=100) computes > atomic overlap matrices but im not sure it prints them out. Try maybe with > the #P printing level > > Good luck > > > "Joe Kwiatkowski jk905]![imperial.ac.uk" > escribió: > > Sent to CCL by: Joe Kwiatkowski [jk905++imperial.ac.uk] > Dear CCL's > > Does anybody know how to convince Gaussian to spit out the overlap > matrix (in the atomic orbital basis set)? > > Many thanks, > > Joe Kwiatkowski > Imperial College London> > http://www.ccl.net/chemistry! /sub_unsub.shtml> > > > > > > > > ********************************************************** > Dr. Joaquin Barroso-Flores > > Centro de Investigación en Polímeros > COMEX > Marcos Achar Lobatón 2 > Tepexpan, Mpo. de Acolman > Mexico > > Correos alternos: joaquin.barroso^-^gmail.com > jbarroso^-^cip.org > jbarrosof^-^comex.com.mx > > ********************************************************** > > ________________________________ > Do You Yahoo!? La mejor conexión a Internet y 2GB extra a tu correo por > $100 al mes. http://net.yahoo.com.mx > > From owner-chemistry@ccl.net Sun Mar 25 23:05:00 2007 From: "Antony John Williams antony.williams a chemspider.com" To: CCL Subject: CCL: ChemSpider Beta Opens to Public : Over 10 million compounds online Message-Id: <-33903-070325212653-25889-itSRKv7pqo9GdqlhdUFvjQ-*-server.ccl.net> X-Original-From: "Antony John Williams" Date: Sun, 25 Mar 2007 21:26:49 -0400 Sent to CCL by: "Antony John Williams" [antony.williams(!)chemspider.com] CCL colleagues, Please note the announcement yesterday reagrding the opening of the ChemSpider Service. A request appears at the end of this release made to CCL subscribers. March 24th 2007: ChemZoo Announce the Release of the ChemSpider Service www.chemspider.com RALEIGH, NORTH CAROLINA -- March 24th, 2007 -- ChemZoo, Inc. today announced the launch of their ChemSpider Service (www.chemspider.com), an online resource for chemists to search, aggregate and data mine publicly available chemical data. At time of release over 10 million compounds are indexed in the ChemSpider database including the PubChem collection and data provided by a number of other collaborators. ChemSpider has produced a value-added offering of the publicly available chemical structure databases by adding additional predicted property information generated as a result of their collaborations with property prediction software providers including Advanced Chemistry Development, ACD/Labs. By delivering access to an aggregated database collection of over 10 million structures as well as access to transaction based predictions of systematic identifiers and physicochemical predictions ChemSpider hopes to position itself as one of the premier open access websites for chemists to access information. At the time of beta release structure and substructure searching are not available but should be released within the next few days. The beta release was timed to coincide with the Spring ACS meeting. On ChemSpider a number of services are already used thanks to our collaboration with ACD/Labs. See http://www.chemspider.com/AboutServices.aspx ChemSpider is presently reaching out to other individuals and groups who would be interested in offering access to their services via the ChemSpider Services page (http://www.chemspider.com/Services.aspx?). Please contact me if you are interested. In addition we are presently collecting and indexing chemical structures and links. If you have chemical structure collections that you have interest in making available to the public please visit: http://www.chemspider.com/DepositCollection.aspx Best wishes. Antony Williams, President, ChemZoo Inc. Host of ChemSpider (www.chemspider.com) Phone: (919) 373-4032 Fax: (614) 386-4032 Email: antony.williams\a/chemspider.com