Data for: Improved 3D-QSAR prediction by multiple-conformational Alignment： A case study on PTP1B inhibitors
Description of this data
Three different molecular alignment methods were used for the development of 3D-QSAR models.(1) docking-based alignment (DBA); (2) pharmacophore-based alignment (PBA) and (3) co-crystallized conformer-based alignment (CCBA).
Experiment data files
This data is associated with the following publication:
Cite this dataset
Wang, Jian; Mao, Jianping; Li, Wei; Zhang, Xiangyu; Koike, Kazuo (2019), “Data for: Improved 3D-QSAR prediction by multiple-conformational Alignment： A case study on PTP1B inhibitors”, Mendeley Data, v1 http://dx.doi.org/10.17632/938c4y9hnm.1
The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.