Willett, P., Holliday, J. and Sani, N. (2015) Calculation of substructural analysis weights using a genetic algorithm. Journal of Chemical Information and Modeling. Published Online 23 January 2015. ISSN 1549-960X
Abstract
This paper describes a genetic algorithm for the calculation of substructural analysis for use in ligand-based virtual screening. The algorithm is simple in concept and effective in operation, with simulated virtual screening experiments using the MDDR and WOMBAT datasets showing it to be superior to substructural analysis weights based on a naive Bayesian classifier.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2015 ACS. This is an author produced version of a paper subsequently published in Journal of Chemical Information and Modelling. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
|
Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 28 Jan 2015 11:04 |
Last Modified: | 10 Mar 2016 06:04 |
Published Version: | http://dx.doi.org/10.1021/ci500540s |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/ci500540s |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:83100 |