Computational data for the toxicity and bioactivity assessment of 83 functionalized MWCNTs

A library of 83 surface-modified MWCNTs, with an identical core of a controlled size distribution is included in this dataset as presented by Zhou et al., 2008 (https://doi.org/10.1021/nl0730155). Since the surface modification differentiates the MWCNTs, each sample is represented by its ligands. Mold2 software included in KNIME through Enalos+ nodes was used in order to calculate 777 descriptors that encode two-dimensional chemical structure information of the ligants (License: CC-BY 4.0.). For each MWCNT sample toxicity and biological activity (protein binding of carbonic anhydrase) data are included. More information about the data can be found in: https://doi.org/10.1039/C8NA00142A. Access the relevant model through: http://www.enaloscloud.novamechanics.com/EnalosWebApps/CNT/

The dataset was originally published on the NanoPharos Database.

More datasets are available via the NanoPharos Database.