Multitarget Drug Design for Neurodegenerative Diseases

The quest for new pharmacological treatments of neurodegenerative diseases (NDs) still remains a priority for researchers and caregivers. Being inherently multifactorial, NDs benefited of the paradigm shift from “one-drug-one-target” to “one-drug-more-target” which is typical of the so-called multitarget approach, whose ultimate aim is that of providing a wider pharmacological spectrum to single molecular entities. A multitarget drug should encompass the basic molecular features necessary for an effective interaction with each desired biological target. In this respect, different drug design strategies, mostly inspired by ligand- based and target-based approaches, have been envisaged to achieve this goal. Indeed, huge efforts have been addressed in recent years to harmonically integrate the amount of different (bio)chemical information in the attempt to derive reliable predictive multitarget models. An overview of multitarget computational methods as well as of some successful applications to NDs will be the focus of this chapter.