Fifth Joint Sheffield Conference on Chemoinformatics

13th-15th July 2010
University of Sheffield

http://cisrg.shef.ac.uk/shef2010/

Early bird registration ends April 9th.

The conference is organised on behalf of the Molecular Graphics and Modelling Society and the Chemical Structure Association Trust.

Chemical Spreadsheets blog post

A 2008 blog post by Richard L. Apodaca at US company Metamolecular.com on free and not free Chemical Spreadsheets at:

http://depth-first.com/articles/2008/09/12/your-favorite-chemical-spreadsheet


From the post:

"A chemical spreadsheet displays multiple chemical structures in a regular arrangement (typically grids or rows) for the purpose of manipulating them in the same ways as text and numerical data can be manipulated in spreadsheet applications like Excel (sorting, performing calculations, charting, editing, etc.)."

IADIS INTERNATIONAL CONFERENCE MOBILE LEARNING 2010

Porto, Portugal, 19 to 21 March 2010
http://www.mlearning-conf.org/

Mobile Learning, a Retrospective Outlook

Since its inauguration in 2005, the IADIS Mobile Learning conference series has provided a forum to present, discuss and promote international mobile learning research.

Five years on, the IADIS Mobile Learning 2010 International Conference seeks to provide a forum for the presentation and discussion of mobile learning research which provides a retrospective outlook of the field.

Primary Data for Chemistry Available from Thieme publisher

In collaboration with the German National Library of Science and Technology (TIB) Thieme will have primary data registered and made available online via the Thieme eJournals website using digital object recognition in the form of Digital Object Identifiers (DOI). This will enable scientists to easily locate data accompanying the research articles Thieme publishes.

Thieme's ejournals website:
(www.thieme-connect.com/ejournals)

University of Edinburgh has full-text access to Thieme journal "Synthesis" (2001 onwards).

More electronic journals from our ejournals webpages

Poster Presentations - Designing Effective Posters

A webguide maintained by University at Buffalo's Arts & Sciences Library staff.

http://library.buffalo.edu/libraries/asl/guides/bio/posters.html

It "provides an inventory of print and Internet-based resources for guidance and instruction for the presentation of scientific and technical information in the form of a poster presentation".

Call for papers - Green Chemistry: Multidisciplinary Use of Chemical Information Resources

239th ACS National Meeting
San Francisco, March 21-25, 2010
CINF Division

The symposium will focus on databases, features, and functions that support the reduction or elimination of any negative environmental or health effects. Accepted contributions will describe innovative uses of chemical information resources in support of sustainable chemistry.

All accepted presentations will be judged and a cash prize will be awarded.

Presentations will be 25 minutes, including time for questions. The ACS site for submissions is open until October 19th at http://abstracts.acs.org/chem/239nm [N.B. needs an ACS ID or to register for one].

Call for Registration - 5th German Conference on Chemoinformatics

Hotel 'Der Achtermann',
Goslar, Germany
8 - 10 November 2009

The international conference covers plenary talk, regular talks, and posters in the following sessions:

* Chemoinformatics and Drug Discovcery
* Chemical Information, Patents, and Databases
* Molecular Modelling
* Computational Material Science and Nanotechnology

Online registration via the conference website at www.gdch.de/gcc2009.

The deadline for registration is October 8, 2009.

Chemical Drawing software for Mac OS from contributors to CHMINFL

Unedited and untried but from a reputable source, the following comes from contributors to the CHMINF-L mailing list.

The first options were in response to a question about freely available alternatives to ChemBioDraw for Macs.

BKChem - http://bkchem.zirael.org/
written in Python and should also work on a Mac. Exports to ISO26300 format (OpenDocument Format, ODF) which can then be used or edited in OpenOffice.org. It is free.

ChemDoodle - http://www.chemdoodle.com/

JChemPaint - http://jchempaint.sourceforge.net/
free and open source

Bioclipse - http://www.bioclipse.net/
free and open source

MarvinSketch - http://www.chemaxon.com/product/msketch.html
written in Java. Free for academics with registration.

The following are not Mac-specific:

A review of a number of Chemistry graphics packages can be found here at (beware of pop-ups) - http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html

ACD ChemSketch - http://www.acdlabs.com/download/chemsk.html

Symyx Draw - no fee

KnowItAll Academic Edition - http://www.knowitall.com/academic/
free to students, faculty, and staff at degree-granting schools, colleges, and universities.

Xdrawchem - http://xdrawchem.sourceforge.net/

US EPA database on Environmental Chemicals

ACToR (Aggregated Computational Toxicology Resource)
A collection of databases collated or developed by the US EPA National Center for Computational Toxicology (NCCT). More than 200 sources of publicly available data on environmental chemicals have been brought together and made searchable by chemical name and other identifiers, and by chemical structure. Data includes chemical structure, physico-chemical values, in vitro assay data and in vivo toxicology data. Chemicals include, but are not limited to, high and medium production volume industrial chemicals, pesticides (active and inert ingredients), and potential ground and drinking water contaminants.

RSC - enhancement to online journal articles

RSC have released a few new features based around the RSC Prospect project to enhance their articles. Some of these features are cosmetic and improve the look and feel, and some are deeply semantic and a bit specialist.

mouseover popups of chemical structures,
improved subject pages and compound pages,
compound link through to ChemSpider,
better toolbar and page layout.

An example is at http://tinyurl.com/dba3mv - [compounds in the title show the structure when you put your mouse over them].

As part of our work in expanding the set of open subject classifications in our subject area, we're also making available the first three of a set of open chemistry ontologies:

Name Reaction Ontology (RXN),
Chemical Methods Ontology (CMO)
Molecular Processes Ontology (MOP).

These are all available from http://www.rsc.org/ontologies.

Chemistry Development Kit (CDK) - Spring 2009 CDK workshop

The Chemistry Development Kit (CDK) team is glad to announce the Spring 2009 CDK workshop
held at the
European Bioinformatics Institute (EBI).

So far, 23 participants from Industry and Academia are registered. There is a capacity of 40.

One day of tutorials on how to use CDK and talks on research using the CDK. Free-form developers workshop for the rest of the second day. Both the evening of the 20th and the 21st will be opportunities for enjoying refreshments.

Small nominal registration fee of 50 Pounds.

eCheminfo Community of Practice Drug Discovery Meeting

eCheminfo Community of Practice Drug Discovery Meeting
Bryn Mawr College,
Philadelphia,
13-16 October 2009

Information on the program at http://echeminfo.com/COMTY_conferences

Includes:
Invitation for contributed papers from members of academic, government research and commercial organizations on areas of new research and innovation involving drug discovery research informatics.

Bursary Awards
Bursary Awards will be used to support the attendance of a selection of academic investigators at the meeting and workshops.

Cambridge Healthcare Institute's Structure-Based Drug Design Conference

June 4-5 2009,
Cambridge, Mass., USA

Register by March 13th for early bird discount.

Conference information at http://www.healthtech.com/SBD/overview.aspx

Topics include:

Target Structure-Guided Drug Discovery.
Feeding SBDD with Biochemical and Biophysical Information.
Ligand-Based Predictions Applied to Drug Design.
SBDD and Computational Chemistry Methods: A Marriage of Innovation.
SBDD of Pharmacological Chaperons.

Pre-Conference Workshop: Wednesday, June 3:
Designing Kinase Inhibitors

eCheminfo drug discovery workshop week

Oxford University
20 - 24 July 2009

Workshop groups will study problems with hands-on examples using computational drug discovery methods and discuss issues highlighted by examples and Case Studies presented by instructors. A Case Study set with a focus on Kinases will be used to link all workshop activities throughout the week.

More information on program can be found at:

Blog: http://barryhardy.blogs.com/cheminfostream/

Web: http://echeminfo.com/comty_oxfordworkshop09

A Bursary Award will be used to support the attendance of a selection of academic participants, who may be working in any area of research related to drug discovery. To apply for the bursary please send an email with
a) description of your research (ca. 500 words);
b) your training needs (ca. 500 words),
c) your CV
to echeminfo -[at]- douglasconnect.com by 27 February 2009.

Predictive ADME and Toxicology workshop week

Predictive ADME and Toxicology workshop week at Oxford University 27 – 31 July 2009. A hands-on case study approach using a variety of methods applied to ADME and Tox datasets and endpoints.

More information on program can be found at:

Blog: http://barryhardy.blogs.com/cheminfostream/

Pdf: http://barryhardy.blogs.com/files/echeminfoadmetprogramoxford09-1.pdf

Web: http://echeminfo.com/COMTY_oxfordadmet09

A Bursary Award will be used to support the attendance of a selection of academic participants, who may be working in any area of research related to predictive ADME and toxicology.

To apply for the bursary please send, by 20th Feb 09, an email to echeminfo-[at]- douglasconnect.com with:
a) description of your research (ca. 500 words);
b) your training needs (ca. 500 words),
c) your CV

POSTED by Barry Hardy ON CHMINF-LIST

eCheminfo Community of Practice
Douglas Connect GmbH
Switzerland

CHMINF-L Archives (also to join or leave CHMINF-L, etc.) http://listserv.indiana.edu/archives/chminf-l.html

CAS registry numbers on "certain" Elsevier databases

From publisher, Elsevier's website at http://www.elsevier.com/wps/find/authored_newsitem.cws_home/companynews05_01105

Academic publishing company, Elsevier is providing enhanced electronic versions of its journal articles to CAS SciFinder publisher, and CAS in turn is helping Elsevier identify additional CAS Registry Numbers in certain of its databases.

The CAS Registry Number identification aspect of the agreement is being carried out periodically through an automated, first level, "machine comparison". That method is neither comprehensive nor detailed relative to many chemical structure conventions, and so this resulting addition of Registry numbers does not represent a complete comparison of Elsevier resources with the CAS Registry, the most comprehensive substance collection...From time to time more CAS Registry Numbers will be added.

2011 international year of chemistry

The 63rd General Assembly of the United Nations adopted a resolution proclaiming 2011 as International Year of Chemistry, placing UNESCO and the International Union of Pure and Applied Chemistry (IUPAC) at the helm of the event.

2009 is the International Year of Astronomy amongst others

RSC & ChemZoo developing tools to help chemists label compounds with standard tags

The information below is an edited version of the item from Knowledgespeak Newsletter

RSC news item Web chemistry progresses InChI by InChI in Chemistry World

The Royal Society of Chemistry (RSC) and ChemZoo, a US-based software firm, are developing tools to help chemists label their own compounds with a standard computer-readable tag. A beta form of the InchI resolver is expected to be on display in March.

The standard way to represent chemical structures using a string of text, the International Chemical Identifier (InChI), was developed several years ago but is unused, even unknown, by many chemists.

The free 'resolver' would turn any InChI into a shorter 25-letter code (the 'InChI key') seen to be friendlier to search engines.

There is disagreement over what impact the collaboration could have on current gold standards in managing chemical information, such as the ACS' subscription-only Chemical Abstracts Service (CAS). The ACS service allots compounds a CAS number and catalogues them using its own proprietary informatics platform. CAS holds some 40 million organic and inorganic substances in its registry - roughly double ChemSpider's existing database.

A comment "Five Questions about the InChI Resolver" posted on the blog Depth-First: walking the web of chemical informatics.

Book Reviews

Chemistry Biology Pharmacy Information Center at ETH Zürich provides

RSS feed for book reviews:
http://www.clicaps.ethz.ch/fmi/xsl/bookreviews_rss_en.xsl (english) http://www.clicaps.ethz.ch/fmi/xsl/bookreviews_rss_de.xsl (german)

Book reviews are taken from more than 60 e-journals and are added if a title is in the information centre's catalogue.

Reviews may be missed if:
"- we missed the book when it was published
- we did not buy it because it does not fit in our collection policy (Chemistry, Biology, Pharmaceutical Sciences and related fields)
- the book received a bad review, so we do not buy it
- book is republished material from other works we own

Normally, we have the book before the book review appears, so the RSS entry is "on time", e.g. within the same day (or next workday) the e-journal issue appeared (except if I'm in holidays).
Sometimes the book is acquired after the review appeared, then the RSS entry appears when we catalog the book."


Taken from CHMINF-L list:

CHMINF-L Archives (also to join or leave CHMINF-L, etc.) http://listserv.indiana.edu/archives/chminf-l.html
Search the CHMINF-L archives at:
https://listserv.indiana.edu/cgi-bin/wa-iub.exe?S1=chminf-l
Sponsors of CHMINF-L:
http://www.indiana.edu/~libchem/chminfsupport.htm

Provisional Recommendations from IUPAC

The following Provisional Recommendations are now available on the IUPAC web site:

Glossary of Terms Used in Ecotoxicology
http://iupac.org/reports/provisional/abstract08/nordberg_311208.html

Thermochemistry of Chemical Reactions: I. Terminology and Symbols
http://iupac.org/reports/provisional/abstract08/ribeiro-da-silva_311208.html

The public comment period will end 31 December 2008.


Taken From:

CHMINF-L Archives (also to join or leave CHMINF-L, etc.) http://listserv.indiana.edu/archives/chminf-l.html
Search the CHMINF-L archives at:
https://listserv.indiana.edu/cgi-bin/wa-iub.exe?S1=chminf-l
Sponsors of CHMINF-L:
http://www.indiana.edu/~libchem/chminfsupport.htm