Abstract
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.
Mini-Reviews in Medicinal Chemistry
Title:Desirability-Based Multi-Objective QSAR in Drug Discovery
Volume: 12 Issue: 10
Author(s): Maykel Cruz-Monteagudo, M. Natalia D.S. Cordeiro, Eduardo Tejera, Elena Rosa Dominguez and Fernanda Borges
Affiliation:
Keywords: MOOP-DESIRE methodology, desirability theory, multi-objective QSAR, drug discovery.
Abstract: 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.
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Cite this article as:
Cruz-Monteagudo Maykel, D.S. Cordeiro Natalia M., Tejera Eduardo, Dominguez Rosa Elena and Borges Fernanda, Desirability-Based Multi-Objective QSAR in Drug Discovery, Mini-Reviews in Medicinal Chemistry 2012; 12 (10) . https://dx.doi.org/10.2174/138955712802762329
DOI https://dx.doi.org/10.2174/138955712802762329 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
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