Binding site volumes and normalized docking scores (NDS) of CETP inhibitors for CETP and six classes of putative off-targets.
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https://figshare.com/articles/dataset/_Binding_site_volumes_and_normalized_docking_scores_NDS_of_CETP_inhibitors_for_CETP_and_six_classes_of_putative_off_targets_/568613
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The predicted binding affinities are grouped with different symbols: * represents strong binding affinity (NDS<−2.0).
#relatively strong (0.0>NDS>−2.0), and others represent less likely binding due to the steric crashes between the ligand and the protein (NDS>0.0), respectively.
$indicates that Cystine appears in the binding site and may form disulfide bonds with JTT705.
创建时间：
2009-05-15
