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

• Tipo: Outra Publicação em Revista Científica Internacional
• Data: 2017

Autores

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

Revista

Título: Drug Discovery Today

Vol. 22

Páginas: 994-1007

ISSN: 1359-6446

Editora: Elsevier

Indexação

ISI Web of Knowledge - 25 Citações

Scopus - 29 Citações

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 14