Pack: Pack #3 - Search for molecules maximizing biological activities

Created: 2017-06-30 16:33:44      Last updated: 2017-06-30 18:01:34
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Title: Pack #3 - Search for molecules maximizing biological activities


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This pack provides part of the supporting material for M. Koch et. al., Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. bioRxiv, 2017.

The pack contains (i) the RetroPath2.0-Mods-iQSAR workflow for the search of molecules of interest, (ii) the QSAR-model-aminoglycosides workflow that build a QSAR model for predicting the antibacterial activity, and (iii) the associated data to be used with the two workflows (see the main text for details, section 2.3 Search for molecules maximizing biological activities).

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    File: Aminoglycosides-Data (Thomas Duigou)

    Added by Thomas Duigou ... 112 days ago (2017-06-30 18:01:34)

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  • Internal item

    Workflow: QSAR-model-aminoglycosides (Thomas Duigou)

    Added by Thomas Duigou ... 112 days ago (2017-06-30 18:01:22)

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  • Internal item

    Workflow: RetroPath2.0-Mods-iQSAR (Thomas Duigou)

    Added by Thomas Duigou ... 112 days ago (2017-06-30 18:01:12)

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Non-Information Resource URI: http://www.myexperiment.org/packs/731


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