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BioMed Research International
Volume 2013, Article ID 674215, 7 pages
Research Article

Prediction of Substrate-Enzyme-Product Interaction Based on Molecular Descriptors and Physicochemical Properties

1Shanghai Key Laboratory of Bio-Energy Crops, School of Life Science, Shanghai University, 333 Nancheng Road, Shanghai 200444, China
2Institute of Systems Biology, Shanghai University, Shanghai, China
3Institute of Health Sciences, Shanghai Institutes for Biological Sciences, Shanghai 200444, China
4Department of Radiology, First People’s Hospital, Shanghai Jiaotong University, Shanghai 200080, China
5Department of Neurosurgery, Changhai Hospital, Second Military Medical University, Shanghai 200433, China
6Department of Genetics and Genomics Sciences, Icahn School of Medicine at Mount Sinai, New York, NY 10029, USA

Received 2 November 2013; Accepted 30 November 2013

Academic Editor: Yudong Cai

Copyright © 2013 Bing Niu et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Supplementary Material 1: The ID of 1326 compounds and 939 enzymes of metabolic pathway in Kegg database.

Supplementary Material 2:14,592 networking triads of substrate-enzyme-product.

Supplementary Material 3: 729,600 non-networking triads of substrate-enzyme-product.

Supplementary Material 4: Calculated value of molecular descriptors of 1326 compounds and the categories.

Supplementary Material 5: The value of 132 physicochemical descriptors for 939 enzyme.

Supplementary Material 6: The MaxRel and mRMR feature tables using mRMR method.

  1. Supplementary Materials