From owner-chemistry@ccl.net Tue Aug 13 15:08:00 2013 From: "Barry Hardy barry.hardy(-)vtxmail.ch" To: CCL Subject: CCL: OpenTox USA 2013 meeting Message-Id: <-49076-130813130325-29755-zzDIj9zYjFmIxcV1uY6b2Q]![server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 13 Aug 2013 19:03:13 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy:_:vtxmail.ch] The OpenTox USA 2013 community meeting on innovative developments and applications in predictive toxicology will take place in RTP, North Carolina 29 - 30 October. The meeting is being organised as a collaboration between OpenTox and ToxBank. The preliminary program is available at: http://www.opentox.org/meet/opentoxusa2013 The meeting provides an opportunity for researchers to learn about best practices and new applications in data management, modelling and analysis applied for predictive toxicology and risk assessment purposes. Abstracts for the poster session are being accepted through 31 August. On behalf of the OpenTox USA 2013 Organising Committee, we look forward to seeing you in Raleigh-Durham. Barry Hardy (Douglas Connect) Scott Auerbach (NIEHS) Rusty Thomas (Hamner Institutes) Asish Mohapatra (Health Canada) OpenTox USA 2013 Hamner Conference Center, North Carolina Biotechnology Center 29 - 30 October Topics: data management, in silico modelling and application development, integrated data analysis, biokinetics, cheminformatics, bioinformatics, weight of evidence, risk assessment. Abstract Submission: https://www.easychair.org/conferences/?conf=opentoxusa2013 Registration: https://www.surveymonkey.com/s/OpenToxUSA2013 From owner-chemistry@ccl.net Tue Aug 13 15:43:00 2013 From: "David Gallagher gallagher.da- -gmail.com" To: CCL Subject: CCL: Workshop: Next Gen. MM & QSAR, Indianapolis, 9/10/13 (ACS) Message-Id: <-49077-130813141235-4870-apZE3PaFXvCX9o4YsABG4Q{=}server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="------------010804010708080003040200" Date: Tue, 13 Aug 2013 11:12:24 -0700 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da[a]gmail.com] This is a multi-part message in MIME format. --------------010804010708080003040200 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit *Workshop:**Next Generation Molecular Modeling & QSAR** *Presenters: Prof. Tim Clark Time: 6pm - 7.30pm, Tuesday 10th September 2013 Venue: Indiana University-Purdue University Indianapolis Campus, IN, USA (15 minutes walk from the ACS exhibition hall, Room TBA)* Background and introduction: *ProfessorTim Clark (from University of Erlangen, Germany) will start by providing an introduction to two next-generation molecular modeling tools. "SAR-caddle " is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "EMPIRE-caddle " is a web-based QM molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization that is ideally suited for teaching and research. These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation).* Hands-on training session: *This will be followed by a hands-on training session with SAR-caddle & EMPIRE-caddle, so please bring your own laptop or tablet. No software installation is necessary as the tools are all web-based. A web server with local wireless LAN will make the software available. Recommended browsers are Chrome or Firefox under Windows and Safari on Macs. *Registration:* The workshop is free but seats are limited so please send your registration toWorkshop-#-CACheResearch.com , and include name, affiliation, and location. --------------010804010708080003040200 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Workshop:         Next Generation Molecular Modeling & QSAR
Presenters:         Prof. Tim Clark
Time:                  6pm - 7.30pm, Tuesday 10th September 2013
Venue:                Indiana University-Purdue University Indianapolis Campus, IN, USA
                          (15 minutes walk from the ACS exhibition hall, Room TBA)

Background and introduction:  
Professor Tim Clark (from University of Erlangen, Germany) will start by providing an introduction to two next-generation molecular modeling tools. "SAR-caddle" is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization, and "EMPIRE-caddle" is a web-based QM molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization that is ideally suited for teaching and research.  These new tools require only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation).

Hands-on training session:  
This will be followed by a hands-on training session with SAR-caddle & EMPIRE-caddle, so please bring your own laptop or tablet.  No software installation is necessary as the tools are all web-based. A web server with local wireless LAN will make the software available.  Recommended browsers are Chrome or Firefox under Windows and Safari on Macs.

Registration:  The workshop is free but seats are limited so please send your registration to Workshop-#-CACheResearch.com, and include name, affiliation, and location. --------------010804010708080003040200-- From owner-chemistry@ccl.net Tue Aug 13 21:18:00 2013 From: "Guenter Grethe ggrethe%a%att.net" To: CCL Subject: CCL: Correction to application for CINF-InfoChem scholarship Message-Id: <-49078-130813183641-31857-7+eGSb5nZGMLSTxgrPCiXA .. server.ccl.net> X-Original-From: "Guenter Grethe" Date: Tue, 13 Aug 2013 18:36:40 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe]=[att.net] Please note that the date for submitting the long abstract has been changed to January 31, 2014. CINF Scholarship for Scientific Excellence Co-sponsored by InfoChem and Springer The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be presented at the 247th ACS National Meeting in Dallas, TX, March 16 20, 2014. Applicants must be enrolled at a certified college or university and must present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe**att.net, that you are applying for a scholarship. Submit your abstract at http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program in the session CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions on August 12, 2013, and close on October 7, 2013. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by January 31, 2014. 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 contents, presentation and relevance of the poster and they will be announced during the Sunday reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Guenter Grethe From owner-chemistry@ccl.net Tue Aug 13 23:23:00 2013 From: "Arnout R.D. Voet arnout.voet++fys.kuleuven.be" To: CCL Subject: CCL: protein ligand interaction analysis tool Message-Id: <-49079-130813224343-18062-/wBuOQLm8k9jZPH8HyBrwQ]-[server.ccl.net> X-Original-From: "Arnout R.D. Voet" Date: Tue, 13 Aug 2013 22:43:42 -0400 Sent to CCL by: "Arnout R.D. Voet" [arnout.voet ~ fys.kuleuven.be] Dear all, I am currently looking for a tool (preferably) working from the command line that investigates a protein ligand interaction and calculates some values liek the (total/polar/hydrophobic) contact surface area, number of hydrogens bonds ... is anyone aware of such a tool, or a package that can be used to do this kind of analysis. kindest regards Arnout Voet