An article entitled The Search for Unusual Suspects discusses the fact that scaffold hopping expands the range of core molecular shapes for lead generation. This is of particular interest to us here at ChemSpider because it discusses LASSO. For those of you watching the blog you will know that we are in the process of implementing LASSO here on ChemSpider. One of the specific advantages of the LASSO descriptor is the ability to scaffold-hop. This is defined in the article and quoted here:

The term “scaffold hopping” was coined by former Hoffmann-La Roche researcher Gisbert Schneider. “It defines the techniques used to identify isofunctional molecules — molecules that have the same bioactivity but different architecture — in other words, different chemotypes,”

Rather than try to do justice to the article I recommend reading the article here.

Also, expect to see LASSO rollout in the the very near future here on ChemSpider.

Stumble it!

3 Responses to “Scaffold Hopping and The Search for Unusual Suspects”

  1. SimBioSys Blog » Blog Archive » Exciting times for LASSO - ChemSpider and Bio-IT World says:

    [...] The past few weeks have been very busy in the world of LASSO, which I recently blogged about here. We have been working hard with the folks at ChemSpider to add our LASSO descriptor to there database and, just today, we see a cover story in Bio-IT World discussing the use of scaffold hopping tools, including LASSO, in drug discovery (which I just noticed was also mentioned on the ChemSpider Blog). [...]

  2. Joerg Kurt Wegner says:

    Tony, could you please increase the value of the content of
    http://www.chemspider.com/docs/lasso/Lasso_Overview_Document.pdf

    This document does not even explain what the fingerprint is or reference to journal publications. This is far from being optimal and would recommend that the LASSO people should compile a better document.

    Beside, what is the status of the vendor overview? The Chemspider Wikipedia page contains still a lot of non-created red links
    http://en.wikipedia.org/wiki/Chemspider

  3. Antony Williams says:

    Joerg,
    Check out an earlier post: http://www.chemspider.com/blog/announcing-the-chemspider-ligand-activity-project-partnering-with-simbiosys.html
    That will take you to the article (well, with a price barrier). More information will become available once we have finished the implementation..we are very close as of yesterday. You can lay the responsibility for the document with me since it was at my guidance. There are actually TWO documents.
    http://www.chemspider.com/docs/lasso/Lasso_Overview_Document.pdf should help.

    Regarding the ChemSpider article I have asked other people to edit as it doesn’t feel right to make my own edits. See http://en.wikipedia.org/wiki/Talk:ChemSpider and http://en.wikipedia.org/wiki/User_talk:ChemSpiderMan#Improvement_of_ChemSpider_article

    In terms of the red links. We are presently adding all of the information under the data sources pages. I’ll send you a separate screenshot.

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