Dataset Information

Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction.

ABSTRACT: In pharmaceutical sciences, a crucial step of the drug discovery process is the identification of drug-target interactions. However, only a small portion of the drug-target interactions have been experimentally validated, as the experimental validation is laborious and costly. To improve the drug discovery efficiency, there is a great need for the development of accurate computational approaches that can predict potential drug-target interactions to direct the experimental verification. In this paper, we propose a novel drug-target interaction prediction algorithm, namely neighborhood regularized logistic matrix factorization (NRLMF). Specifically, the proposed NRLMF method focuses on modeling the probability that a drug would interact with a target by logistic matrix factorization, where the properties of drugs and targets are represented by drug-specific and target-specific latent vectors, respectively. Moreover, NRLMF assigns higher importance levels to positive observations (i.e., the observed interacting drug-target pairs) than negative observations (i.e., the unknown pairs). Because the positive observations are already experimentally verified, they are usually more trustworthy. Furthermore, the local structure of the drug-target interaction data has also been exploited via neighborhood regularization to achieve better prediction accuracy. We conducted extensive experiments over four benchmark datasets, and NRLMF demonstrated its effectiveness compared with five state-of-the-art approaches.

SUBMITTER: Liu Y

PROVIDER: S-EPMC4752318 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature

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Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction.

Liu Yong Y Wu Min M Miao Chunyan C Zhao Peilin P Li Xiao-Li XL

PLoS computational biology 20160212 2

In pharmaceutical sciences, a crucial step of the drug discovery process is the identification of drug-target interactions. However, only a small portion of the drug-target interactions have been experimentally validated, as the experimental validation is laborious and costly. To improve the drug discovery efficiency, there is a great need for the development of accurate computational approaches that can predict potential drug-target interactions to direct the experimental verification. In this ...[more]

PMID: 26872142

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Project description:With the rapid development of biological research, microRNAs (miRNA) have become an attractive topic because lots of experimental studies have revealed the significant associations between miRNAs and diseases. However, considering that experiments are expensive and time-consuming, computational methods for predicting associations between miRNAs and diseases have become increasingly crucial. In this study, we proposed a neighborhood regularized logistic matrix factorization method for miRNA-disease association prediction (NRLMFMDA) by integrating miRNA functional similarity, disease semantic similarity, Gaussian interaction profile kernel similarity, and experimentally validation of disease-miRNA association. We used Gaussian interaction profile kernel similarity to cover the shortage of the traditional similarity to make it more reasonable and complete. Furthermore, NRLMFMDA also considered the important influences of the neighborhood information and took full advantage of them to improve the accuracy of the miRNA-disease association prediction. We also improved the accuracy by giving higher weights to the known association data in the process of calculating the potential association probabilities. In the global and the local leave-one-out cross validation, NRLMFMDA got the AUCs of 0.9068 and 0.8239, respectively. Moreover, the average AUC of NRLMFMDA in 5-fold cross validation was 0.8976 ± 0.0034. All the three kinds of cross validations have shown significant advantages to a number of previous models. In the case studies of breast neoplasms, esophageal neoplasms and lymphoma according to known miRNA-disease associations in the recent version of HMDD database, there were 78, 80, and 74% of top 50 predicted related miRNAs verified to have associations with these three diseases, respectively. In the further case studies for new disease without any known related miRNAs and the previous version of HMDD database, there were also high proportions of the predicted miRNAs verified by experimental reports. All the validation experiment results have demonstrated the effectiveness and practicability of NRLFMDA to predict the potential miRNA-disease associations.

Project description:BackgroundIdentifying drug-target interactions (DTIs) plays a key role in drug development. Traditional wet experiments to identify DTIs are expensive and time consuming. Effective computational methods to predict DTIs are useful to narrow the searching scope of potential drugs and speed up the process of drug discovery. There are a variety of non-negativity matrix factorization based methods to predict DTIs, but the convergence of the algorithms used in the matrix factorization are often overlooked and the results can be further improved.ResultsIn order to predict DTIs more accurately and quickly, we propose an alternating direction algorithm to solve graph regularized non-negative matrix factorization with prior knowledge consistency constraint (ADA-GRMFC). Based on known DTIs, drug chemical structures and target sequences, ADA-GRMFC at first constructs a DTI matrix, a drug similarity matrix and a target similarity matrix. Then DTI prediction is modeled as the non-negative factorization of the DTI matrix with graph dual regularization terms and a prior knowledge consistency constraint. The graph dual regularization terms are used to integrate the information from the drug similarity matrix and the target similarity matrix, and the prior knowledge consistency constraint is used to ensure the matrix decomposition result should be consistent with the prior knowledge of known DTIs. Finally, an alternating direction algorithm is used to solve the matrix factorization. Furthermore, we prove that the algorithm can converge to a stationary point. Extensive experimental results of 10-fold cross-validation show that ADA-GRMFC has better performance than other state-of-the-art methods. In the case study, ADA-GRMFC is also used to predict the targets interacting with the drug olanzapine, and all of the 10 highest-scoring targets have been accurately predicted. In predicting drug interactions with target estrogen receptors alpha, 17 of the 20 highest-scoring drugs have been validated.

Dataset Information

Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction.

Publications

Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction.

Similar Datasets

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