Data for: Improved 3D-QSAR prediction by multiple-conformational Alignment: A case study on PTP1B inhibitors

Published: 16 Oct 2019 | Version 1 | DOI: 10.17632/938c4y9hnm.1
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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:

Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors

Published in: Computational Biology and Chemistry

Latest version

  • Version 1

    2019-10-16

    Published: 2019-10-16

    DOI: 10.17632/938c4y9hnm.1

    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

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Categories

Molecular Docking

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