DEDTI versus IEDTI: efficient and predictive models of drug-target interactions

Abstract

AbstractDrug repurposing is an active area of research that aims to decrease the cost and time of drug development. Most of those efforts are primarily concerned with the prediction of drug-target interactions. Many evaluation models, from matrix factorization to more cutting-edge deep neural networks, have come to the scene to identify such relations. Some predictive models are devoted to the prediction’s quality, and others are devoted to the efficiency of the predictive models, e.g., embedding generation. In this work, we propose new representations of drugs and targets useful for more prediction and analysis. Using these representations, we propose two inductive, deep network models of IEDTI and DEDTI for drug-target interaction prediction. Both of them use the accumulation of new representations. The IEDTI takes advantage of triplet and maps the input accumulated similarity features into meaningful embedding corresponding vectors. Then, it applies a deep predictive model to each drug-target pair to evaluate their interaction. The DEDTI directly uses the accumulated similarity feature vectors of drugs and targets and applies a predictive model on each pair to identify their interactions. We have done a comprehensive simulation on the DTINet dataset as well as gold standard datasets, and the results show that DEDTI outperforms IEDTI and the state-of-the-art models. In addition, we conduct a docking study on new predicted interactions between two drug-target pairs, and the results confirm acceptable drug-target binding affinity between both predicted pairs.