QSAR-model-aminoglycosides
Download WorkflowThe workflow build a QSAR model with LOO cross-validation for antibacterial activities of aminoglycosides structures using RDKit fingerprints and random forest. See [1] for details. Antibacterial activities were compiled from Setny et al, JCIM, 2009.
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The workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.
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This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/.
[1] M. Koch, T. Duigou, P. Carbonell, J.-L. Faulon, Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. bioRxiv, 2017.
Koch, T. Duigou, P. Carbonell & J.-L. Faulon, 22/06/2017
Please report bugs to thomas.duigou@inra.fr
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