731
Pack #3 - Search for molecules maximizing biological activities
<p>This pack provides part of the supporting material for:</p><p>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</p><p>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 <em>Search for molecules maximizing biological activities</em>).</p>
Thomas Duigou
2017-06-30 16:33:44 UTC
chemical
cheminformatics
chemoinformatics
isomer enumeration
knime
qsar
rdkit
retropath
virtual screening
by-nc-sa