“Roping in” you next scaffold hop with LASSO

Just a quick note to let you know about the web-release of a JCAMD paper on LASSO. LASSO is a 2.5D ligand-based similarity search tool that uses surface properties of known active molecules to build a model for screening large databases for molecules with similar properties. The tool is extremely fast, screening a database of a million molecules in under 1 minute on a standard 1CPU machine (such as my laptop). The main advantage of LASSO is the fact that it is independent of the underlying 2D skeleton or the 3D conformation. Thus it has the ability to retrieve molecules with very different 2D scaffolds (chemotypes) and you do not need a bioactive conformation.

Read more about LASSO in the paper “LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening”
http://dx.doi.org/10.1007/s10822-007-9164-5

LASSO is based on the surface points illustrated as triangles in this image

Also visit the LASSO website for more information, or to try LASSO for yourself:
LASSO Website

2 Responses to ““Roping in” you next scaffold hop with LASSO”

  1. ChemSpider Blog » Blog Archive » Announcing the ChemSpider Ligand Activity Project Partnering with SimBioSys Says:

    […] In their most recent post  “Roping in your next scaffold hop with LASSO“  they talked about their LASSO publication: LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening”. We are presently in the middle of a very exciting project regarding LASSO. We have teamed up to provide the virtual screening results for 40 target families on the full ChemSpider Library, currently containing over 18 million molecules. Using the LASSO similarity search tool, SimBioSys has screened the ChemSpider database against all 40 target families from the Database of Useful Decoys (DUD) dataset. […]

  2. ChemSpiderMan Says:

    Darryl….with good timing I have just posted over on the ChemSpider blog about the work we are doing with LASSO. See here for details: http://www.chemspider.com/blog/announcing-the-chemspider-ligand-activity-project-partnering-with-simbiosys.html

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