Multi-objective optimization methods in de novo drug design

Nicolaou, C. A., Kannas, C. and Loizidou, Erika ORCID logoORCID: (2012) Multi-objective optimization methods in de novo drug design. Mini Reviews in Medicinal Chemistry, 12 (10) . pp. 979-987. ISSN 1389-5575 [Article] (doi:10.2174/138955712802762284)


De-novo drug design (DND) is a complex procedure, requiring the satisfaction of many pharmaceutically important objectives. Several computational methodologies employing various optimization approaches have been developed to search for satisfactory solutions to this multi-objective problem varying from composite methods, which transform the problem to a single objective one to Pareto methods searching for numerous solutions compromising the objectives. In this review we initially focus on the DND problem and the challenges it poses to computational methods, followed by an examination of the reported methodologies and specific applications. Emphasis is placed on the multiobjective nature of the problem, related considerations and the solutions proposed by the drug discovery community.

Item Type: Article
Keywords (uncontrolled): Multi-objective optimization de novo design drug discovery
Research Areas: A. > School of Science and Technology > Natural Sciences
Item ID: 14375
Depositing User: Erika Loizidou
Date Deposited: 06 Mar 2015 13:56
Last Modified: 13 Oct 2016 14:32

Actions (login required)

View Item View Item


Activity Overview
6 month trend
6 month trend

Additional statistics are available via IRStats2.