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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Prediction of Bioactive Compound Pathways Using Chemical Interaction and Structural Information

Author(s): Shiwen Cheng, Changming Zhu, Chen Chu, Tao Huang, Xiangyin Kong and LiuCun Zhu

Volume 19, Issue 2, 2016

Page: [161 - 169] Pages: 9

DOI: 10.2174/1386207319666151110123611

Price: $65


The functional screening of compounds is an important topic in chemistry and biomedicine that can uncover the essential properties of compounds and provide information concerning their correct use. In this study, we investigated the bioactive compounds reported in Selleckchem, which were assigned to 22 pathways. A computational method was proposed to identify the pathways of the bioactive compounds. Unlike most existing methods that only consider compound structural information, the proposed method adopted both the structural and interaction information from the compounds. The total accuracy achieved by our method was 61.79% based on jackknife analysis of a dataset of 1,832 bioactive compounds. Its performance was quite good compared with that of other machine learning algorithms (with total accuracies less than 46%). Finally, some of the false positives obtained by the method were analyzed to investigate the likelihood of compounds being annotated to new pathways.

Keywords: Bioactive compound, chemical-chemical interaction, chemical structure similarity, SMILES.

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