Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases

Neurodegenerative diseases (ND), a major worldwide health problem, present a multifactorial nature. This implies that a multitargeted therapy approach can be considered more effective in such cases when comparing with “one drug-one target” based therapies. Multitarget drugs interact simultaneously with two or more therapeutic targets, thus acting synergistically to improve the disease conditions. This chapter discusses the recent advances in chemometric techniques in multitarget anti-ND drug design. After a brief introduction to the most relevant pathophysiological aspects of some common neurodegenerative diseases, it analyses not only pathophysiology versus therapeutic targets but also conventional versus novel chemometric techniques within such context. The emergence of novel and various chemometric techniques undoubtedly contributed to the design of multitarget-directed ligands (MTDLs) over the last decade, laying emphasis on the sound prospective for future therapeutics regarding diseases such as Alzheimer’s and Parkinson’s disease.