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Desirability-Based Multi-Objective QSAR in Drug Discovery

Title
Desirability-Based Multi-Objective QSAR in Drug Discovery
Type
Article in International Scientific Journal
Year
2012
Authors
Maykel Cruz Monteagudo
(Author)
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Natalia N D S Cordeiro
(Author)
FCUP
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Eduardo Tejera
(Author)
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Elena R Rosa Dominguez
(Author)
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Fernanda Borges
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Journal
Vol. 12
Pages: 920-935
ISSN: 1389-5575
Publisher: Bentham Science
Scientific classification
FOS: Natural sciences > Chemical sciences
CORDIS: Physical sciences > Chemistry > Applied chemistry > Pharmaceutical chemistry
Other information
Authenticus ID: P-002-64Z
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.
Language: English
Type (Professor's evaluation): Scientific
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