An eigenvalue transformation technique for predicting drug-target interaction.
The prediction of drug-target interactions is a key step in the drug discovery process, which serves to identify new drugs or novel targets for existing drugs. However, experimental methods for predicting drug-target interactions are expensive and time-consuming. Therefore, the in silico prediction of drug-target interactions has recently attracted increasing attention. In this study, we propose an eigenvalue transformation technique and apply this technique to two representative algorithms, the Regularized Least Squares classifier (RLS) and the semi-supervised link prediction classifier (SLP), that have been used to predict drug-target interaction. The results of computational experiments with these techniques show that algorithms including eigenvalue transformation achieved better performance on drug-target interaction prediction than did the original algorithms. These findings show that eigenvalue transformation is an efficient technique for improving the performance of methods for predicting drug-target interactions. We further show that, in theory, eigenvalue transformation can be viewed as a feature transformation on the kernel matrix. Accordingly, although we only apply this technique to two algorithms in the current study, eigenvalue transformation also has the potential to be applied to other algorithms based on kernels.
College of Chemistry, Sichuan University, Chengdu, 610064, China.
Qifan
Q
Kuang
College of Life Science, Sichuan University, Chengdu, 610064, China.
Xin
X
Xu
College of Computer Science, Sichuan University, Chengdu, 610064, China.
Rong
R
Li
College of Life Science, Sichuan University, Chengdu, 610064, China.
Yongcheng
Y
Dong
College of Chemistry, Sichuan University, Chengdu, 610064, China.
Yan
Y
Li
College of Chemistry, Sichuan University, Chengdu, 610064, China.
Ziyan
Z
Huang
College of Chemistry, Sichuan University, Chengdu, 610064, China.
Yizhou
Y
Li
College of Chemistry, Sichuan University, Chengdu, 610064, China.
Menglong
M
Li
D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D015203:Reproducibility of Results; D057188:Workflow