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

Published: 21 December 2018| Version 1 | DOI: 10.17632/gm47zdrbkv.1
Contributors:
Bing Niu,
Yan Hu,
Yi Lu,
Qin Chen,
Jianying Wang,
Jiahui Chen

Description

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

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