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PREreviews of Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography

1 PREreview

  1. PREreview by CJ San Felipe

    Summary:

    Molecular dynamics simulations (MD) have emerged as an important tool in drug discovery. Their application to prospectively discover binding sites and to screen compounds interacting at those sites, remains a frontier application, even for compounds with high potency. Here, simulations are…

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