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

• Type: Another Publication in an International Scientific Journal
• Date: 2017

Authors

Cruz Monteagudo, M (Author) Other; Schurer, S (Author) Other; Tejera, E (Author) Other; Perez Castillo, Y (Author) Other; Medina Franco, JL (Author) Other; Sanchez Rodriguez, A (Author) Other; Fernanda Borges (Author) FCUP

Journal

Title: Drug Discovery Today

Vol. 22

Pages: 994-1007

ISSN: 1359-6446

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 25 Citations

Scopus - 29 Citations

Other information

Authenticus ID: P-00N-5D6

DOI: 10.1016/j.drudis.2017.02.004

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 14