An enhancement of bayesian inference network for ligand-based virtual screening using features selection
Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or features. Recent use of Bayesian network as an alternative for existing tools for similarity based VS has received noticeable attention of the researchers in the field of che...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Science Publications
2011
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| Online Access: | http://eprints.utm.my/28680/1/AliAhmed2011_AnEnhancementofBayesianInferenceNetworkforLigand-basedVirtual.pdf |
| _version_ | 1796856422817857536 |
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| author | Ahmed, Ali Abdo, Ammar Salim, Naomie |
| author_facet | Ahmed, Ali Abdo, Ammar Salim, Naomie |
| author_sort | Ahmed, Ali |
| collection | ePrints |
| description | Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or features. Recent use of Bayesian network as an alternative for existing tools for similarity based VS has received noticeable attention of the researchers in the field of chemoinformatics. Approach: To this end, different models of Bayesian network have been developed. In this study, we enhance the Bayesian Inference Network (BIN) using a subset of selected molecule's features. Results: In this approach, a few features were filtered from the molecular fingerprint features based on a features selection approach. Conclusion: Simulated virtual screening experiments with MDL Drug Data Report (MDDR) data sets showed that the proposed method provides simple ways of enhancing the cost effectiveness of ligand-based virtual screening searches, especially for higher diversity data set. |
| first_indexed | 2024-03-05T18:42:43Z |
| format | Article |
| id | utm.eprints-28680 |
| institution | Universiti Teknologi Malaysia - ePrints |
| language | English |
| last_indexed | 2024-03-05T18:42:43Z |
| publishDate | 2011 |
| publisher | Science Publications |
| record_format | dspace |
| spelling | utm.eprints-286802019-01-28T03:38:12Z http://eprints.utm.my/28680/ An enhancement of bayesian inference network for ligand-based virtual screening using features selection Ahmed, Ali Abdo, Ammar Salim, Naomie QA75 Electronic computers. Computer science Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or features. Recent use of Bayesian network as an alternative for existing tools for similarity based VS has received noticeable attention of the researchers in the field of chemoinformatics. Approach: To this end, different models of Bayesian network have been developed. In this study, we enhance the Bayesian Inference Network (BIN) using a subset of selected molecule's features. Results: In this approach, a few features were filtered from the molecular fingerprint features based on a features selection approach. Conclusion: Simulated virtual screening experiments with MDL Drug Data Report (MDDR) data sets showed that the proposed method provides simple ways of enhancing the cost effectiveness of ligand-based virtual screening searches, especially for higher diversity data set. Science Publications 2011 Article PeerReviewed application/pdf en http://eprints.utm.my/28680/1/AliAhmed2011_AnEnhancementofBayesianInferenceNetworkforLigand-basedVirtual.pdf Ahmed, Ali and Abdo, Ammar and Salim, Naomie (2011) An enhancement of bayesian inference network for ligand-based virtual screening using features selection. American Journal of Applied Sciences, 8 (4). pp. 368-373. ISSN 1546-9239 http://dx.doi.org/10.3844/ajassp.2011.368.373 DOI:10.3844/ajassp.2011.368.373 |
| spellingShingle | QA75 Electronic computers. Computer science Ahmed, Ali Abdo, Ammar Salim, Naomie An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title | An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title_full | An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title_fullStr | An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title_full_unstemmed | An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title_short | An enhancement of bayesian inference network for ligand-based virtual screening using features selection |
| title_sort | enhancement of bayesian inference network for ligand based virtual screening using features selection |
| topic | QA75 Electronic computers. Computer science |
| url | http://eprints.utm.my/28680/1/AliAhmed2011_AnEnhancementofBayesianInferenceNetworkforLigand-basedVirtual.pdf |
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