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 perturbagens inducing cellular autophagy, a suitable strategy to improve phenotype of neurological diseases.

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

Napolitano F.;
2016-01-01

Abstract

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 perturbagens inducing cellular autophagy, a suitable strategy to improve phenotype of neurological diseases.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.12070/53583
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 6
  • ???jsp.display-item.citation.isi??? ND
social impact