Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4910984 | Procedia Chemistry | 2016 | 5 Pages |
Abstract
This paper compares the performance of two clustering methods; DPClus graph clustering and hierarchical clustering to classify volatile organic compounds (VOCs) using fingerprint-based similarity measure between chemical structures. The clustering results from each method were compared to determine the degree of cluster overlap and how well it classified chemical structures of VOCs into clusters. Additionally, we also point out the advantages and limitations of both clustering methods. In conclusion, chemical similarity measure can be used to predict biological activities of a compound and this can be applied in the medical, pharmaceutical and agrotechnology fields.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Azian Azamimi Abdullah, Md. Altaf-Ul-Amin, Naoaki Ono, Nurlisa Yusuf, Ammar Zakaria, Takaaki Nishioka, Shigehiko Kanaya,