Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm
The use of consensus clustering methods in chemoinformatics is motivated because of the success of consensus scoring (data fusion) in virtual screening and also because of the ability of consensus clustering to improve the robustness, novelty, consistency and stability of individual clusterings in o...
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my.utm.509452017-06-27T03:24:28Z http://eprints.utm.my/id/eprint/50945/ Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm Saeed, Faisal Salim, Naomie Abdo, Ammar Hamza, Hentabli QA75 Electronic computers. Computer science The use of consensus clustering methods in chemoinformatics is motivated because of the success of consensus scoring (data fusion) in virtual screening and also because of the ability of consensus clustering to improve the robustness, novelty, consistency and stability of individual clusterings in other areas. In this paper, Cumulative Voting-based Aggregation Algorithm (CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the extent to which they clustered compounds, which belong to the same activity class, together. Then, the results were compared to other consensus clustering and Ward's methods. The MDL Drug Data Report (MDDR) database was used for experiments and the results were obtained by combining multiple clusterings that were applied using different distance measures. The experiments show that the voting-based consensus method can efficiently improve the effectiveness of chemical structures clusterings. 2013 Conference or Workshop Item PeerReviewed Saeed, Faisal and Salim, Naomie and Abdo, Ammar and Hamza, Hentabli (2013) Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm. In: Asian Conference on Intelligent Information and Database Systems 2013, 18-20 March 2013, Kuala Lumpur, Malaysia. http://dx.doi.org/10.1007/978-3-642-36543-0_19 |
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QA75 Electronic computers. Computer science Saeed, Faisal Salim, Naomie Abdo, Ammar Hamza, Hentabli Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
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The use of consensus clustering methods in chemoinformatics is motivated because of the success of consensus scoring (data fusion) in virtual screening and also because of the ability of consensus clustering to improve the robustness, novelty, consistency and stability of individual clusterings in other areas. In this paper, Cumulative Voting-based Aggregation Algorithm (CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the extent to which they clustered compounds, which belong to the same activity class, together. Then, the results were compared to other consensus clustering and Ward's methods. The MDL Drug Data Report (MDDR) database was used for experiments and the results were obtained by combining multiple clusterings that were applied using different distance measures. The experiments show that the voting-based consensus method can efficiently improve the effectiveness of chemical structures clusterings. |
format |
Conference or Workshop Item |
author |
Saeed, Faisal Salim, Naomie Abdo, Ammar Hamza, Hentabli |
author_facet |
Saeed, Faisal Salim, Naomie Abdo, Ammar Hamza, Hentabli |
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Saeed, Faisal |
title |
Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
title_short |
Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
title_full |
Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
title_fullStr |
Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
title_full_unstemmed |
Combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
title_sort |
combining multiple clusterings of chemical structures using cumulative voting-based aggregation algorithm |
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2013 |
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http://eprints.utm.my/id/eprint/50945/ http://dx.doi.org/10.1007/978-3-642-36543-0_19 |
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1643652893058793472 |
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13.2014675 |