A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method.

Abstract

Efficient drug discovery relies on drug repurposing, an important and open research field. This work presents a novel factorization method and a practical comparison of different approaches for drug repurposing. First, we propose a novel tensor-matrix-tensor (TMT) formulation as a new data array method with a gradient-based factorization procedure. Additionally, this paper examines and contrasts four computational drug repurposing approaches-factorization-based methods, machine learning methods, deep learning methods, and graph neural networks-to fulfill the second purpose. We test the strategies on two datasets and assess each approach's performance, drawbacks, problems, and benefits based on results. The results demonstrate that deep learning techniques work better than other strategies and that their results might be more reliable. Ultimately, graph neural methods need to be in an inductive manner to have a reliable prediction.