Title
Consensus Methods for Combining Multiple Clusterings of Chemical Structures.
Abstract
The goal of consensus clustering methods is to find a consensus partition that optimally summarizes an ensemble and improves the quality of clustering compared with single clustering algorithms. In this paper, an enhanced voting-based consensus method was introduced and compared with other consensus clustering methods, including co-association-based, graph-based, and voting-based consensus methods. The MDDR and MUV data sets were used for the experiments and were represented by three 2D fingerprints: ALOGP, ECFP_4, and ECFC_4. The results were evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster using four criteria: F-measure, Quality Partition Index (QPI), Rand Index (RI), and Fowlkes-Mallows Index (FMI). The experiments suggest that the consensus methods can deliver significant improvements for the effectiveness of chemical structures clustering.
Year
DOI
Venue
2013
10.1021/ci300442u
JOURNAL OF CHEMICAL INFORMATION AND MODELING
DocType
Volume
Issue
Journal
53
5
ISSN
Citations 
PageRank 
1549-9596
1
0.36
References 
Authors
0
3
Name
Order
Citations
PageRank
Faisal Saeed13713.24
Naomie Salim242448.23
Ammar Abdo3627.89