Computational Drug Networks: a computational approach to elucidate drug mode of action and to facilitate drug repositioning for neurodegenerative diseases

摘要

While computational approaches based on chemical structures have been extensively used in drug discovery, drug induced transcriptional responses provide a complementary view of their effects. Network visualizations facilitate the exploration of the chemical space in a comprehensive, integrated view. Systematic approaches can be particularly useful for repositioning drugs acting on the CNS, where polypharmacology, targets promiscuity and pharmacokinetic properties must be finely tuned. Here we present a review of the most recently developed methodologies for comparative structure-based and transcriptomics analyses together with applications to the field of Drug Repositioning. We also show an application example in which we searched for drugs and pertur-bagens inducing cellular autophagy, a suitable strategy to improve phenotype of neurological diseases.