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

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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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. Systemic chemogenomics/QSAR is a new concept that forms the basis for a phenotypic virtual screening approach in drug discovery.

Original languageEnglish (US)
JournalDrug Discovery Today
DOIs
StateAccepted/In press - 2017

Fingerprint

Butterflies
Quantitative Structure-Activity Relationship
Drug Discovery
Systems Biology
Neuroprotective Agents
Pharmaceutical Preparations
Parkinson Disease
Ligands

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery

Cite this

Cruz-Monteagudo, M., Schuerer, S. C., Tejera, E., Pérez-Castillo, Y., Medina-Franco, J. L., Sánchez-Rodríguez, A., & Borges, F. (Accepted/In press). Systemic QSAR and phenotypic virtual screening: Chasing butterflies in drug discovery. Drug Discovery Today. https://doi.org/10.1016/j.drudis.2017.02.004

Systemic QSAR and phenotypic virtual screening : Chasing butterflies in drug discovery. / Cruz-Monteagudo, Maykel; Schuerer, Stephan C; Tejera, Eduardo; Pérez-Castillo, Yunierkis; Medina-Franco, José L.; Sánchez-Rodríguez, Aminael; Borges, Fernanda.

In: Drug Discovery Today, 2017.

Research output: Contribution to journalArticle

Cruz-Monteagudo, M, Schuerer, SC, Tejera, E, Pérez-Castillo, Y, Medina-Franco, JL, Sánchez-Rodríguez, A & Borges, F 2017, 'Systemic QSAR and phenotypic virtual screening: Chasing butterflies in drug discovery', Drug Discovery Today. https://doi.org/10.1016/j.drudis.2017.02.004
Cruz-Monteagudo, Maykel ; Schuerer, Stephan C ; Tejera, Eduardo ; Pérez-Castillo, Yunierkis ; Medina-Franco, José L. ; Sánchez-Rodríguez, Aminael ; Borges, Fernanda. / Systemic QSAR and phenotypic virtual screening : Chasing butterflies in drug discovery. In: Drug Discovery Today. 2017.
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