Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Penerbit UTM Press
2008
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| Online Access: | http://eprints.utm.my/10690/1/AmmarAbdo2008_bayesianInferenceNetworkforMolecularSimilarity.pdf |
| _version_ | 1796854736233693184 |
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| author | Abdo, Ammar Salim, Naomie |
| author_facet | Abdo, Ammar Salim, Naomie |
| author_sort | Abdo, Ammar |
| collection | ePrints |
| description | 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. |
| first_indexed | 2024-03-05T18:18:30Z |
| format | Article |
| id | utm.eprints-10690 |
| institution | Universiti Teknologi Malaysia - ePrints |
| language | English |
| last_indexed | 2024-03-05T18:18:30Z |
| publishDate | 2008 |
| publisher | Penerbit UTM Press |
| record_format | dspace |
| spelling | utm.eprints-106902017-11-01T04:17:21Z http://eprints.utm.my/10690/ Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures Abdo, Ammar Salim, Naomie QA75 Electronic computers. Computer science 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. Penerbit UTM Press 2008-12 Article PeerReviewed application/pdf en http://eprints.utm.my/10690/1/AmmarAbdo2008_bayesianInferenceNetworkforMolecularSimilarity.pdf 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 |
| spellingShingle | QA75 Electronic computers. Computer science Abdo, Ammar Salim, Naomie Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title | Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title_full | Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title_fullStr | Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title_full_unstemmed | Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title_short | Bayesian inference network for molecular similarity searching using 2D fingerprints and multiple reference structures |
| title_sort | bayesian inference network for molecular similarity searching using 2d fingerprints and multiple reference structures |
| topic | QA75 Electronic computers. Computer science |
| url | http://eprints.utm.my/10690/1/AmmarAbdo2008_bayesianInferenceNetworkforMolecularSimilarity.pdf |
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