Although the traditional drug discovery approach has led to the development of many successful drugs, the attrition rates remain high. Recent advances in systems-oriented approaches (systems-biology and/or pharmacology) and ‘omics technologies has led to a plethora of new computational tools that promise to enable a more-informed and successful implementation of the reductionist, one drug for one target for one disease, approach. These tools, based on biomolecular pathways and interaction networks, offer a systematic approach to unravel the mechanism(s) of a disease and link them to the chemical space and network footprint of a drug. Drug discovery can draw upon this holistic approach to identify the most-promising targets and compounds during the early phases of development.

尽管传统的药物发现方法已导致许多成功药物的开发，但损耗率仍然很高。面向系统的方法（系统生物学和/或药理学）和“组学技术”的最新进展导致了许多新的计算工具，这些工具有望使知情的和成功的还原剂（一种药物针对一种靶标）的实施成为可能。一种疾病，方法。这些基于生物分子途径和相互作用网络的工具提供了一种系统的方法来阐明疾病的机制，并将其与药物的化学空间和网络足迹相关联。药物发现可以利用这种整体方法在开发的早期阶段确定最有希望的靶标和化合物。