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It is well known that the docking score is not reliable enough to predict whether a molecule is a true or false binder. The correlation analysis of docking scores of a set of molecules between the primary target and the off-target may provide more reliable information on the binding cross-reactivity
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Molecular mechanisms involved in the side effects of fatty acid amide hydrolase inhibitors: a structural phenomics approach to proteome-wide cellular off-target deconvolution and disease association : npj Systems Biology and Applications
experimental data set of the FAAH inhibitors. The binding score represents the strength of the interaction of the ligand to the binding pocket, in kcal/mol. Therefore, a more negative score indicates a more favorable and stronger interaction. <span>It is well known that the docking score is not reliable enough to predict whether a molecule is a true or false binder. The correlation analysis of docking scores of a set of molecules between the primary target and the off-target may provide more reliable information on the binding cross-reactivity. 30 Although the absolute docking scores themselves are not accurate, they will be relatively similar to each other in similar binding sites. Thus, the docking scores will be linearly


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