Chemoinformatic Approaches to Target Identification
Many on-market drugs bind to multiple protein targets at therapeutic concentrations. Such ‘off-target’ binding contributes to drug efficacy and also to adverse drug effects. In some cases, newly identified off-targets may represent drug repositioning opportunities. This chapter presents chemoinformatic methods used to predict drug off-target binding on a broad scale, in the context of their application to target identification and target-specific toxicity.