SELECT

Selection and Extraction of Libraries Employing Clustering Techniques

SELECT is a tool for library manipulation.

This program creates subset of libraries by diversity or similarity using clustering techniques. It can perform clustering of a large database to extract representative molecules based on similarity and conversely, recover all similar molecules within a database that based on a hit compound.

SELECT has originally been reported with the FORECASTER platform.

  • Therrien E., Englebienne P., Arrowsmith A.G., Mendoza-Sanchez R., Corbeil C.R., Weill N., Campagna-Slater V., Moitessier N. Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulatorswith FORECASTER, a novel platform for drug discovery Journal of Chemical Information and Modeling (2012), 52, 210-224 link

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    REDUCE

    Recognition and Elimination by Descriptors of Undesired Chemical Entities

    REDUCE is a tool for filtering libraries.

    This program filters compounds from libraries using descriptors and functional groups.

    • Exclude, Essential or Optional modes for functional groups
    • Molecular weight
    • Number of rotatable bonds
    • Lipinski's Rules
    • ClogP, etc...

    REDUCE has originally been reported with the FORECASTER platform and optimized since then with many additional descriptors.

  • Therrien E., Englebienne P., Arrowsmith A.G., Mendoza-Sanchez R., Corbeil C.R., Weill N., Campagna-Slater V., Moitessier N. Integrating medicinal chemistry, organic/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulatorswith FORECASTER, a novel platform for drug discovery Journal of Chemical Information and Modeling (2012), 52, 210-224 link

  • back to top