Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
نویسندگان
چکیده
منابع مشابه
Comparison Of Chemical Clustering Methods Using Graph- Based And Fingerprint-Based Similarity Measures
This paper compares several published methods for clustering chemical structures, using both fingerprint-based and graph-based similarity measures. The clusterings from each method were compared to determine the degree of cluster overlap. Each method was also evaluated on how well it grouped structures into clusters possessing a non-trivial substructural commonality. The methods which employ ad...
متن کاملComparison of chemical clustering methods using graph- and fingerprint-based similarity measures.
This paper compares several published methods for clustering chemical structures, using both graph- and fingerprint-based similarity measures. The clusterings from each method were compared to determine the degree of cluster overlap. Each method was also evaluated on how well it grouped structures into clusters possessing a non-trivial substructural commonality. The methods which employ adjusta...
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ژورنال
عنوان ژورنال: Journal of Molecular Graphics and Modelling
سال: 2003
ISSN: 1093-3263
DOI: 10.1016/s1093-3263(02)00188-2