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

Name: Data for: Improved 3D-QSAR prediction by multiple-conformational Alignment： A case study on PTP1B inhibitors
Creator: Jian Wang
Published: 2019-10-16T03:32:43.563Z
Keywords: Molecular Docking

Wang, Jian; Mao, Jianping; Li, Wei; Zhang, Xiangyu; Koike, Kazuo

doi:10.17632/938c4y9hnm.1

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

Published: 16-10-2019| Version 1 | DOI: 10.17632/938c4y9hnm.1

Contributors:

Jian Wang,

Jianping Mao,

Wei Li,

Xiangyu Zhang,

Kazuo Koike

Description

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).

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

Description

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