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The discovery of aurora kinase inhibitor by multi-docking-based virtual screening.

ABSTRACT: We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 ?M) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase.

SUBMITTER: Kim JT

PROVIDER: S-EPMC4264174 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

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The discovery of aurora kinase inhibitor by multi-docking-based virtual screening.

Kim Jun-Tae JT Jung Seo Hee SH Kang Sun Young SY Ryu Chung-Kyu CK Kang Nam Sook NS

International journal of molecular sciences 20141106 11

We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase. ...[more]

PMID: 25383681

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