Created: 2017-06-30 16:55:10      Last updated: 2017-12-19 15:26:53

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: CC BY-NC-SA
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/.
Koch M, Duigou T, Carbonell P & Faulon JL, 22/06/2017


[1] 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

Please report bugs to pablo.carbonell@manchester.ac.uk

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