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Identification of a Water-Coordinating HER2 Inhibitor by Virtual Screening Using Similarity-Based Scoring
2018
Biochemistry
Human epidermal growth factor receptor 2 (HER2) is a validated breast cancer drug target for small molecule inhibitors that target the ATP-binding pocket of the kinase domain. In this work, a large-scale virtual screen was performed to a novel homology model of HER2, in a hypothesized "fully active" state, that considered watermediated interactions during the prioritization of compounds for experimental testing. This screen led to the identification of a new inhibitor with micro molar affinity
doi:10.1021/acs.biochem.8b00524
pmid:29975516
pmcid:PMC6110523
fatcat:oy6o4tlfd5ao5ceqcoevpez624