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Huan-Zhang Xie, Hai Lan, You-Li Pan, Jun Zou, Ze-Rong Wang, Lin-Li Li, Qi Huang, Hui Zhang and Sheng-Yong Yang Identification of Novel Anaplastic Lymphoma Kinase (ALK) Inhibitors Using a Common Feature Pharmacophore Model Derived from Known Ligands Crystallized with ALK Chemical Biology & Drug Design 81

Article first published online: 27 NOV 2012 | DOI: 10.1111/cbdd.12084

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In this study, the common features of three known ALK inhibitors that were crystallized with ALK have been identified for constructing a novel pharmacophore model. The established pharmacophore model Hypo1 had been carefully validated, and then compared with Hypo1′ that was built using a traditional ligand-based pharmacophore modeling method, which results further demonstrated the correctness of Hypo1. This pharmacophore model was adopted to screen in silico chemical databases for novel ALK inhibitors.

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