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Gillet, V.J., Willett, P., Fleming, P.J. et al. (1 more author) (2002) Designing focused libraries using MoSELECT. Journal of Molecular Graphics and Modelling, 20 (6). 491 - 498.
Abstract
When designing a combinatorial library it is usually desirable to optimise multiple properties of the library simultaneously and often the properties are in competition with one another. For example, a library that is designed to be focused around a given target molecule should ideally have minimum cost and also contain molecules that are bioavailable. In this paper, we describe the program MoSELECT for multiobjective library design that is based on a multiobjective genetic algorithm (MOGA). MoSELECT searches the product-space of a virtual combinatorial library to generate a family of equivalent solutions where each solution represents a combinatorial subset of the virtual library optimised over multiple objectives. The family of solutions allows the relationships between the objectives to be explored and thus enables the library designer to make an informed choice on an appropriate compromise solution. Experiments are reported where MoSELECT has been applied to the design of various focused libraries.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2002 Elsevier. This is an author produced version of a paper subsequently published in Journal of Molecular Graphics and Modelling. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Combinatorial library design; Focused libraries; Multiobjective optimisation; MOGA; MoSELECT. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Automatic Control and Systems Engineering (Sheffield) The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) |
Depositing User: | Information Studies |
Date Deposited: | 24 Apr 2014 13:36 |
Last Modified: | 24 Apr 2014 13:43 |
Published Version: | http://dx.doi.org/10.1016/S1093-3263(01)00150-4 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/S1093-3263(01)00150-4 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:78611 |
Available Versions of this Item
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Designing focused libraries using MoSELECT. (deposited 24 Mar 2009 12:47)
- Designing focused libraries using MoSELECT. (deposited 24 Apr 2014 13:36) [Currently Displayed]