Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
Joint Authors
Abdo, Ammar
Salim, Naomie
Ahmed, Ali
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-05-01
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Medicine
Information Technology and Computer Science
Abstract EN
Many of the similarity-based virtual screening approaches assume that molecular fragments that are not related to the biological activity carry the same weight as the important ones.
This was the reason that led to the use of Bayesian networks as an alternative to existing tools for similarity-based virtual screening.
In our recent work, the retrieval performance of the Bayesian inference network (BIN) was observed to improve significantly when molecular fragments were reweighted using the relevance feedback information.
In this paper, a set of active reference structures were used to reweight the fragments in the reference structure.
In this approach, higher weights were assigned to those fragments that occur more frequently in the set of active reference structures while others were penalized.
Simulated virtual screening experiments with MDL Drug Data Report datasets showed that the proposed approach significantly improved the retrieval effectiveness of ligand-based virtual screening, especially when the active molecules being sought had a high degree of structural heterogeneity.
American Psychological Association (APA)
Ahmed, Ali& Abdo, Ammar& Salim, Naomie. 2012. Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments. The Scientific World Journal،Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-470004
Modern Language Association (MLA)
Ahmed, Ali…[et al.]. Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments. The Scientific World Journal No. 2012 (2012), pp.1-7.
https://search.emarefa.net/detail/BIM-470004
American Medical Association (AMA)
Ahmed, Ali& Abdo, Ammar& Salim, Naomie. Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments. The Scientific World Journal. 2012. Vol. 2012, no. 2012, pp.1-7.
https://search.emarefa.net/detail/BIM-470004
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-470004