Snapshot of the Pack: Pack #3 - Search for molecules maximizing biological activities

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Pack Details

Title Pack #3 - Search for molecules maximizing biological activities
Items 3
Created by Thomas Duigou
Created at 16:33:44 on Friday, 30 June 2017
Last updated at 10:22:03 on Tuesday, 19 December 2017

Description

This pack provides part of the supporting material for:

Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9

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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