SAR by NMR: Putting the Pieces Together

Two different paradigms for drug discovery. The systems-centric (or holistic) approach shown on the left, and the target-centric (or reductionist) approach on the right. In systems-centric drug discovery, compounds are evaluated directly in relevant in vivo models of disease, by necessity requiring intervention with disease modifying, druggable targets. In a target-centric paradigm (denoted on the right with blue lines), a discrete molecular target that is thought to be disease modifying is isolated, and compounds are assessed for their ability to modulate the function of the target in vitro. It is only then that selected functional modulators of the target (agonists or antagonists) are considered for evaluation in vivo.