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Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors

3 Aug 2022

Abstract excerpt

ROS1 rearrangements account for 1–2% of non-small cell lung cancer patients, yet there are no specifically designed, selective ROS1 therapies in the clinic. Previous knowledge of potent ROS1 inhibitors with selectivity over TrkA, a selected antitarget, enabled virtual screening as a hit finding approach in this project. The ligand-based virtual screening was focused on identifying molecules with a similar 3D...

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PMID: 35920716
DOI: 10.1021/acs.jcim.2c00644

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