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Posts Tagged ‘Chemistry

Searching by chemical structures into a SharePoint environment

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Authors of this article have assembled different features to allow a user to search by chemical structures or reactions into the company content managed by SharePoint.

The use of SharePoint® collaboration software for content management has become a critical part of today’s drug discovery process. SharePoint 2010 software has laid a foundation which enables researchers to collaborate and search on various contents.

The amount of data generated during a transition of a single compound from preclinical discovery to commercialization can easily range in terabytes, thus there is a greater demand of a chemically aware search algorithm that supplements SharePoint which enables researchers to query for information in a more intuitive and effective way.

Thus by supplementing SharePoint with Chemically Aware™ features provides a great value to the pharmaceutical and biotech companies and makes drug discovery more efficient. Using several tools we have integrated SharePoint with chemical, compound, and reaction databases, thereby improving the traditional search engine capability and enhancing the user experience. (…)

CASP uses SharePoint software to run most of its processes, but to get the chemically rich features it uses tools like Accelrys JDraw and Pipeline Pilot to help render the chemical structure and help search documents with embedded chemical structures. Using the Accelrys Direct cartridge, one can perform various types of structure searches like Sub Structure similarity, Flex match, or exact structure similarity. One can also connect to the Pipeline Pilot protocol and retrieve information like IUPAC name, or any of the molecular properties in a SharePoint database list.

Read the full article at:

Tallapragada K, Chewning J, Kombo D, Ludwick B. Making SharePoint® Chemically Aware™. J Cheminform. 2012 Jan 12;4(1):1. Available from: [Accessed 9th July 2012]

Written by hbasset

July 9, 2012 at 5:50 pm

Posted in 03: Storage

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CHEMSPIDER: the most innovative chemistry resource

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A good press for the RSC tool, in the latest Business Technology issue (Nov. 2011):

ChemSpider has proved to be the most innovative and adaptable chemical data source publicly available,  …

ChemSpider provides access to a powerful core chemistry search (…) together with the tools for users in the developed and developing world to use and publish their own data

Previous posts on ChemSpider:

Written by hbasset

December 4, 2011 at 10:00 am

Posted in Tools

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Ebooks: Scientists prefer the PDF format

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Ebooks survey, Indiana University, departments of Chemistry and Biochemistry, 81 respondents, 2011.

Some findings:

  • E-books and print will coexist for a long time in the foreseeable future
  • The first reason to use ebook is availability 24/7
  • The first concern, the difficulty to read
  • Preferred format is PDF
  • Critical features: ability to print, full-text search
  • Preferred vendors: Wiley, Springer, Elsevier

Zhang, Y. & Beckman, R. E-book usage among Chemist, Biochemists and Biologists: Findings of a survey and Interviews. ISTL, Spring 2011. Online:

Written by hbasset

June 21, 2011 at 6:34 pm

SciFinder Mobile: a smart choice

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After a pre-launch announcement (see my previous post dated on 28th of March), CAS announced officially the launch of SciFinder mobile.

With no need to download  a special app, the new SciFinder mobile platform allows researchers to use web-enabled smartphones to access CAS databases through SciFinder, the preferred research tool for chemical and related sciences. (…)

CAS pioneered mobile access to substance information in 2005, with the first ever transmission of chemical structures to the BlackBerry. Now, for the first time ever, SciFinder subscribers can review Keep Me Posted results and Saved answer sets on-the-go with SciFinder Mobile.

Press release:



Written by hbasset

April 12, 2011 at 4:22 pm

Posted in Journals

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ChemSpider improves its search

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The Royal Society of Chemistry has announced some improvments into its famous free database…

GGA’s open source Bingo chemistry search engine will now be available for use on the ChemSpider website, enhancing the ability of users to efficiently conduct searches of the nearly 25 million chemical structures within the ChemSpider chemical database.

Bingo provides the next-generation, fast and efficient storage and searching solution for chemical information. It sets the industry standard in structure and reaction registration and retrieval, implementing state-of-the-art indexing algorithms within an underlying database server and making chemical searching fast and reliable.”

ChemSpider offers a structure-centric community for chemists to resource data.  Offering access to almost 25 million unique chemical entities from over 400 data sources and by providing a platform for crowd-sourced deposition, annotation, and curation, it is the richest source of free integrated chemistry information available online.
ChemSpider delivers data and services to enable the semantic web for chemistry.
Previous posts:

Written by hbasset

January 31, 2011 at 8:34 pm

Posted in Tools

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Commercial data in Reaxys

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Reaxys now to integrate commercial data from, as SciFinder already does.

Press release:

Elsevier announced that Reaxys now provides an enriched commercial availability service, as a result of the ongoing collaboration between the Reaxys development team and eMolecules.

Chemical procurement of commercially available compounds is now incorporated into the reaction and substance search workflow.

Research chemists can now immediately access the eMolecules ordering page, complete with full quantity, pricing and vendor information, all via the eMolecules icon.

It becomes part of the overall research workflow, the chemist can order the desired compound and easily continue with their reaction or substance query

eMolecules is the world’s leading open-access chemical structure search engine, providing chemistry eCommerce solutions for suppliers of research chemicals and industrial and academic research organizations.

They deliver chemical building blocks and screening compounds worldwide from any supplier in any requested physical format.

They are the most popular chemistry web site, distinguished by fast results, ease of use, and up to date information about commercially available chemicals.

Written by hbasset

September 15, 2010 at 7:26 pm

Posted in Science 2.0

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More chemical content in ScienceDirect

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Elsevier has introduced a new feature on ScienceDirect that improves the discoverability and usefulness of scientific chemistry content.

This added functionality seeks to enhance the value of the content for both authors and readers in chemistry.

Starting with two Elsevier chemistry journals, authors are invited to submit structure (MOL) files of their key compounds alongside their articles.

Elsevier will use these structure files to add compound identifiers – International Chemical Identifier (InChI) keys – to the article, increasing the discoverability of both the article and its key compounds on ScienceDirect.

In addition, the structure files are used to visually display all key compounds of the article in a single scrollable list, with additional functionality such as links to Reaxys, Elsevier’s web-based chemistry database, and Google.

Press release in KnowledgeSpeak

Written by hbasset

August 4, 2010 at 4:03 pm

Posted in literature

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