QSAR-model-Tg-prediction

Created: 2017-06-30 16:55:10      Last updated: 2017-06-30 17:07:22

The workflow (i) build a QSAR model for Tg prediction with LOO cross-validation and (ii) predict the Tg for enumerated isomers. See [1] for details. Tg values were compiled from Brown et al, JCIM, 2006.

 

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The workflow is compatible starting from version 3.3.2 of Knime Analytics Platform.

Licence
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 pablo.carbonell@manchester.ac.uk

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