Data for: 2D-SAR, Topomer CoMFA and molecular docking studies on avian influenza neuraminidase inhibitors

Published: 21 Dec 2018 | Version 1 | DOI: 10.17632/gm47zdrbkv.1

Description of this data

Supplementary material 1. The name and molecular descriptor of inhibitors and non-inhibitors in the training and test set
Supplementary material 2. The value of experimental pIC50 and predicted pIC50 for all the training set and independent test set molecules
Supplementary material 3.The Total Score (TS) and C Score (CS) of the NAIs
Supplementary material 4. The name and 2D-SAR results of designed compounds
Supplementary material 5. The CoMFA Contour map of Compound M13

Experiment data files

This data is associated with the following publication:

2D-SAR, Topomer CoMFA and molecular docking studies on avian influenza neuraminidase inhibitors

Published in: Computational and Structural Biotechnology Journal

Latest version

  • Version 1

    2018-12-21

    Published: 2018-12-21

    DOI: 10.17632/gm47zdrbkv.1

    Cite this dataset

    Niu, Bing; Hu, Yan; Lu, Yi; Chen, Qin; Wang, Jianying; Chen, Jiahui (2018), “Data for: 2D-SAR, Topomer CoMFA and molecular docking studies on avian influenza neuraminidase inhibitors”, Mendeley Data, v1 http://dx.doi.org/10.17632/gm47zdrbkv.1

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Categories

Neuraminidase Inhibitor

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