Systemic QSAR and phenotypic virtual screening: chasing butterflies in drug discovery

Maykel Cruz-Monteagudo, Stephan Schürer, Eduardo Tejera, Yunierkis Pérez-Castillo, José L. Medina-Franco, Aminael Sánchez-Rodríguez, Fernanda Borges

Research output: Contribution to journalReview articlepeer-review

24 Scopus citations


Current advances in systems biology suggest a new change of paradigm reinforcing the holistic nature of the drug discovery process. According to the principles of systems biology, a simple drug perturbing a network of targets can trigger complex reactions. Therefore, it is possible to connect initial events with final outcomes and consequently prioritize those events, leading to a desired effect. Here, we introduce a new concept, ‘Systemic Chemogenomics/Quantitative Structure–Activity Relationship (QSAR)’. To elaborate on the concept, relevant information surrounding it is addressed. The concept is challenged by implementing a systemic QSAR approach for phenotypic virtual screening (VS) of candidate ligands acting as neuroprotective agents in Parkinson's disease (PD). The results support the suitability of the approach for the phenotypic prioritization of drug candidates.

Original languageEnglish (US)
Pages (from-to)994-1007
Number of pages14
JournalDrug Discovery Today
Issue number7
StatePublished - Jul 2017

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery


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