PhD, University of Cincinnati, 2023, Engineering and Applied Science: Computer Science and Engineering
Traditional drug discovery is costly and time-consuming. With the availability of large-scale molecular interaction networks, novel predictive modeling strategies have become vital to study the effect of drugs. Graphs are a powerful and flexible data structure in this regard. Biomedical graphs encompass the complex relationships between drugs, diseases, genes, and other micro/macroscopic effects of drugs. Hence, analyzing and modeling graphs can be valuable in identifying novel insights for drug discovery and its effects.
Recently, deep learning research has made significant advances in image, speech, and natural language domains. The research in these fields has fostered progress in applying neural networks to graphs, referred to as graph neural networks (GNNs), for learning and identifying valuable hidden insights in graphs. While these GNNs are effective in learning representations, early research has focused primarily on optimizing GNNs for simple graph structures. Real-world graphs, however, tend to have complex characteristics such as heterogeneity, multi-modality, and combinatoriality. These complexities are particularly apparent in biomedical graphs, particularly in the areas of drug repurposing, virtual screening, and drug-drug interaction studies. This hinders the ability of GNNs to learn accurate representations and fully understand a drug's behavior within the human body. Furthermore, for most current methods, the interpretation of the inferred predictions has not been investigated in detail, leading to skepticism in their adoption, especially in biomedical and healthcare domains.
The work in this thesis aims to enhance the capabilities of GNNs for complex networks by studying and generating hypotheses for drug discovery and drug-drug interaction studies in biological networks. To achieve this, GNNs have been investigated and improved with three specific aims. Aim 1 is to develop GNNs that take heterogeneous networks as input and use multi (open full item for complete abstract)
Committee: Anil Jegga DVM MRes (Committee Chair); Raj Bhatnagar Ph.D. (Committee Member); Mayur Sarangdhar PhD (Committee Member); Ali Minai Ph.D. (Committee Member); Yizong Cheng Ph.D. (Committee Member)
Subjects: Computer Science