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Ligand-based virtual screening using bayesian networks

Abdo, A., Chen, B., Mueller, C., Salim, N. and Willett, P. (2010) Ligand-based virtual screening using bayesian networks. Journal of Chemical Information and Modeling, 50 (6). pp. 1012-1020. ISSN 1549-9596

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A Bayesian inference network (BIN) provides an interesting alternative to existing tools for similarity-based virtual screening. The BIN is particularly effective when the active molecules being sought have a high degree of structural homogeneity but has been found to perform less well with structurally heterogeneous sets of actives. In this paper, we introduce an alternative network model, called a Bayesian belief network (BBN), that seeks to overcome this limitation of the BIN approach. Simulated virtual screening experiments with the MDDR, WOMBAT and MUV data sets show that the BIN and BBN methods allow effective screening searches to be carried out. However, the results obtained are not obviously superior to those obtained using a much simpler approach that is based on the use of the Tanimoto coefficient and of the square roots of fragment occurrence frequencies.

Item Type: Article
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 01 Jun 2011 10:07
Last Modified: 01 Jun 2011 10:07
Published Version: http://dx.doi.org/10.1021/ci100090p
Status: Published
Publisher: American Chemical Society
Identification Number: 10.1021/ci100090p
URI: http://eprints.whiterose.ac.uk/id/eprint/43055

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