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

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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CC BY 4.0