Systemic QSAR and Phenotypic Virtual Screening: Chasing Butterflies in Drug Discovery

Overview

Journal Drug Discov Today

Specialty Pharmacology

Date 2017 Mar 10

PMID 28274840

Citations 13

Authors

Maykel Cruz-Monteagudo

Stephan Schurer

Eduardo Tejera

Yunierkis Perez-Castillo

Jose L Medina-Franco

Aminael Sanchez-Rodriguez

Fernanda Borges

Affiliations

Soon will be listed here.

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.

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