Matrix factorization with denoising autoencoders for prediction of drug-target interactions.

Drug-target interaction is crucial in the discovery of new drugs. Computational methods can be used to identify new drug-target interactions at low costs and with reasonable accuracy. Recent studies pay more attention to machine-learning methods, ranging from matrix factorization to deep learning, in the DTI prediction. Since the interaction matrix is often extremely sparse, DTI prediction performance is significantly decreased with matrix factorization-based methods. Therefore, some matrix factorization methods utilize side information to address both the sparsity issue of the interaction matrix and the cold-start issue. By combining matrix factorization and autoencoders, we propose a hybrid DTI prediction model that simultaneously learn the hidden factors of drugs and targets from their side information and interaction matrix. The proposed method is composed of two steps: the pre-processing of the interaction matrix, and the hybrid model. We leverage the similarity matrices of both drugs and targets to address the sparsity problem of the interaction matrix. The comparison of our approach against other algorithms on the same reference datasets has shown good results regarding area under receiver operating characteristic curve and the area under precision-recall curve. More specifically, experimental results achieve high accuracy on golden standard datasets (e.g., Nuclear Receptors, GPCRs, Ion Channels, and Enzymes) when performed with five repetitions of tenfold cross-validation. Display graphical of the hybrid model of Matrix Factorization with Denoising Autoencoders with the help side information of drugs and targets for Prediction of Drug-Target Interactions.

AutoDTI++: deep unsupervised learning for DTI prediction by autoencoders.

BACKGROUND: Drug-target interaction (DTI) plays a vital role in drug discovery. Identifying drug-target interactions related to wet-lab experiments are costly, laborious, and time-consuming. Therefore, computational methods to predict drug-target interactions are an essential task in the drug discovery process. Meanwhile, computational methods can reduce search space by proposing potential drugs already validated on wet-lab experiments. Recently, deep learning-based methods in drug-target interaction prediction have gotten more attention. Traditionally, DTI prediction methods' performance heavily depends on additional information, such as protein sequence and molecular structure of the drug, as well as deep supervised learning. RESULTS: This paper proposes a method based on deep unsupervised learning for drug-target interaction prediction called AutoDTI++. The proposed method includes three steps. The first step is to pre-process the interaction matrix. Since the interaction matrix is sparse, we solved the sparsity of the interaction matrix with drug fingerprints. Then, in the second step, the AutoDTI approach is introduced. In the third step, we post-preprocess the output of the AutoDTI model. CONCLUSIONS: Experimental results have shown that we were able to improve the prediction performance. To this end, the proposed method has been compared to other algorithms using the same reference datasets. The proposed method indicates that the experimental results of running five repetitions of tenfold cross-validation on golden standard datasets (Nuclear Receptors, GPCRs, Ion channels, and Enzymes) achieve good performance with high accuracy.