Universiti Teknologi Malaysia Institutional Repository

Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures

Abdo, Ammar and Salim, Naomie (2008) Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures. Jurnal Teknologi Maklumat, 20 (3). pp. 1-13. ISSN 0128-3790

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Abstract

2D fingerprint based similarity searching using a single bioactive reference is the most popular and effective virtual screening tool. In our last paper, we have introduced a novel method for similarity searching using Bayesian inference network (BIN). In this study, we have compared BIN with other similarity searching methods when multiple bioactive reference molecules are available. Three different 2D fingerprints were used in combination with data fusion and nearest neighbor approaches as search tools and also as descriptors for BIN. Our empirical results show that the BIN consistently outperformed all conventional approaches such as data fusion and nearest neighbor, regardless of the fingeyrints that were tested.

Item Type:Article
Additional Information:Special issue in computer science
Uncontrolled Keywords:virtual screening, drug discovery, bayesian network, rnference network, multiple reference, similarity searching
Subjects:Q Science > QA Mathematics > QA75 Electronic computers. Computer science
Divisions:Computer Science and Information System (Formerly known)
ID Code:10690
Deposited By: Ms Zalinda Shuratman
Deposited On:22 Oct 2010 05:01
Last Modified:22 Oct 2010 05:01

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