Desirability-Based Multi-Objective QSAR in Drug Discovery

Author(s): Maykel Cruz-Monteagudo , M. Natalia D.S. Cordeiro , Eduardo Tejera , Elena Rosa Dominguez , Fernanda Borges .

Journal Name: Mini-Reviews in Medicinal Chemistry

Volume 12 , Issue 10 , 2012

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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.

Keywords: MOOP-DESIRE methodology, desirability theory, multi-objective QSAR, drug discovery.

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Article Details

Year: 2012
Page: [920 - 935]
Pages: 16
DOI: 10.2174/138955712802762329
Price: $58

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