期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 13, 期 7, 页码 8752-8761出版社
MDPI
DOI: 10.3390/ijms13078752
关键词
ranking aggregation; protein-ligand binding site; prediction
资金
- National Natural Science Foundation of China [30976611, 31100956, 61173117]
- Research Fund for the Doctoral Program of Higher Education of China [20100072120050, 20110072120048]
- TCM modernization of Shanghai [09dZ1972800]
In recent years, although many ligand-binding site prediction methods have been developed, there has still been a great demand to improve the prediction accuracy and compare different prediction algorithms to evaluate their performances. In this work, in order to improve the performance of the protein-ligand binding site prediction method presented in our former study, a comparison of different binding site ranking lists was studied. Four kinds of properties, i.e., pocket size, distance from the protein centroid, sequence conservation and the number of hydrophobic residues, have been chosen as the corresponding ranking criterion respectively. Our studies show that the sequence conservation information helps to rank the real pockets with the most successful accuracy compared to others. At the same time, the pocket size and the distance of binding site from the protein centroid are also found to be helpful. In addition, a multi-view ranking aggregation method, which combines the information among those four properties, was further applied in our study. The results show that a better performance can be achieved by the aggregation of the complementary properties in the prediction of ligand-binding sites.
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