Data for: Improved 3D-QSAR prediction by multiple-conformational Alignment： A case study on PTP1B inhibitors
Published: 16 October 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).
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Molecular Docking