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Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

Journal of Computer-Aided Molecular Design(2017)

引用 19|浏览8
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Free energy perturbation,Docking,Farnesoid X receptor,FXR,D3R,FEP+,Drug design data resource
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