Desirability-Based Multi-Objective QSAR in Drug Discovery

• Tipo: Artigo em Revista Científica Internacional
• Data: 2012

Autores

Maykel Cruz Monteagudo (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP; Eduardo Tejera (Autor) Outra; Elena R Rosa Dominguez (Autor) Outra; Fernanda Borges (Autor) FCUP

Revista

Título: Mini-Reviews in Medicinal Chemistry

Vol. 12

Páginas: 920-935

ISSN: 1389-5575

Editora: Bentham Science

Indexação

ISI Web of Knowledge - 15 Citações

Scopus - 16 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

CORDIS: Ciências Físicas > Química > Química aplicada > Química farmacêutica

Outras Informações

ID Authenticus: P-002-64Z

DOI: 10.2174/138955712802762329

Abstract (EN): The adjustment of multiple criteria in hit-to-lead identification and lead optimization is a major advance in drug discovery. Thus, the development of approaches able to handle additional criteria for the early simultaneous treatment of the most important properties determining the pharmaceutical profile of a drug candidate is an emergent issue in this area. In this paper, we review a desirability-based multi-objective QSAR method allowing the joint handling of multiple properties of interest in drug discovery: the MOOP-DESIRE methodology. This methodology adapts desirability theory concepts allowing the holistic modeling of the many and conflicting biological properties determining the therapeutic utility of a drug candidate. Here we survey their suitability for key tasks involving the use of chemoinformatics methods in medicinal chemistry and drug discovery.

Idioma: Inglês

Tipo (Avaliação Docente): Científica