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Register a new userDiscovering Drug-Drug and Drug-Disease Interactions Inducing Acute Kidney Injury Using Deep Rule Forests
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Patients with Acute Kidney Injury (AKI) increase mortality, morbidity, and long-term adverse events. Therefore, early identification of AKI may improve renal function recovery, decrease comorbidities, and further improve patients survival. To control certain risk factors and develop targeted prevention strategies are important to reduce the risk of AKI. Drug-drug interactions and drug-disease interactions are critical issues for AKI. Typical statistical approaches cannot handle the complexity of drug-drug and drug-disease interactions. In this paper, we propose a novel learning algorithm, Deep Rule Forests (DRF), which discovers rules from multilayer tree models as the combinations of drug usages and disease indications to help identify such interactions. We found that several disease and drug usages are considered having significant impact on the occurrence of AKI. Our experimental results also show that the DRF model performs comparatively better than typical tree-based and other state-of-the-art algorithms in terms of prediction accuracy and model interpretability.
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Gaining more comprehensive knowledge about drug-drug interactions (DDIs) is one of the most important tasks in drug development and medical practice. Recently graph neural networks have achieved great success in this task by modeling drugs as nodes and drug-drug interactions as links and casting DDI predictions as link prediction problems. However, correlations between link labels (e.g., DDI types) were rarely considered in existing works. We propose the graph energy neural network (GENN) to explicitly model link type correlations. We formulate the DDI prediction task as a structure prediction problem and introduce a new energy-based model where the energy function is defined by graph neural networks. Experiments on two real-world DDI datasets demonstrated that GENN is superior to many baselines without consideration of link type correlations and achieved $13.77%$ and $5.01%$ PR-AUC improvement on the two datasets, respectively. We also present a case study in which mname can better capture meaningful DDI correlations compared with baseline models.
We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only utilize the link structure between drugs without using the graph representation of each drug molecule, or only leverage the individual drug compound structures without using graph structure for the higher-level DDI graph. The key idea of our method is to fundamentally view the data as a bi-level graph, where the highest level graph represents the interaction between biological entities (interaction graph), and each biological entity itself is further expanded to its intrinsic graph representation (representation graphs), where the graph is either flat like a drug compound or hierarchical like a protein with amino acid level graph, secondary structure, tertiary structure, etc. Our model not only allows the usage of information from both the high-level interaction graph and the low-level representation graphs, but also offers a baseline for future research opportunities to address the bi-level nature of the data.
Off-the-shelf biomedical embeddings obtained from the recently released various pre-trained language models (such as BERT, XLNET) have demonstrated state-of-the-art results (in terms of accuracy) for the various natural language understanding tasks (NLU) in the biomedical domain. Relation Classification (RC) falls into one of the most critical tasks. In this paper, we explore how to incorporate domain knowledge of the biomedical entities (such as drug, disease, genes), obtained from Knowledge Graph (KG) Embeddings, for predicting Drug-Drug Interaction from textual corpus. We propose a new method, BERTKG-DDI, to combine drug embeddings obtained from its interaction with other biomedical entities along with domain-specific BioBERT embedding-based RC architecture. Experiments conducted on the DDIExtraction 2013 corpus clearly indicate that this strategy improves other baselines architectures by 4.1% macro F1-score.
We describe two recently proposed machine learning approaches for discovering emerging trends in fatal accidental drug overdoses. The Gaussian Process Subset Scan enables early detection of emerging patterns in spatio-temporal data, accounting for both the non-iid nature of the data and the fact that detecting subtle patterns requires integration of information across multiple spatial areas and multiple time steps. We apply this approach to 17 years of county-aggregated data for monthly opioid overdose deaths in the New York City metropolitan area, showing clear advantages in the utility of discovered patterns as compared to typical anomaly detection approaches. To detect and characterize emerging overdose patterns that differentially affect a subpopulation of the data, including geographic, demographic, and behavioral patterns (e.g., which combinations of drugs are involved), we apply the Multidimensional Tensor Scan to 8 years of case-level overdose data from Allegheny County, PA. We discover previously unidentified overdose patterns which reveal unusual demographic clusters, show impacts of drug legislation, and demonstrate potential for early detection and targeted intervention. These approaches to early detection of overdose patterns can inform prevention and response efforts, as well as understanding the effects of policy changes.
Adverse drug-drug interactions (DDIs) remain a leading cause of morbidity and mortality. Identifying potential DDIs during the drug design process is critical for patients and society. Although several computational models have been proposed for DDI prediction, there are still limitations: (1) specialized design of drug representation for DDI predictions is lacking; (2) predictions are based on limited labelled data and do not generalize well to unseen drugs or DDIs; and (3) models are characterized by a large number of parameters, thus are hard to interpret. In this work, we develop a ChemicAl SubstrucTurE Representation (CASTER) framework that predicts DDIs given chemical structures of drugs.CASTER aims to mitigate these limitations via (1) a sequential pattern mining module rooted in the DDI mechanism to efficiently characterize functional sub-structures of drugs; (2) an auto-encoding module that leverages both labelled and unlabelled chemical structure data to improve predictive accuracy and generalizability; and (3) a dictionary learning module that explains the prediction via a small set of coefficients which measure the relevance of each input sub-structures to the DDI outcome. We evaluated CASTER on two real-world DDI datasets and showed that it performed better than state-of-the-art baselines and provided interpretable predictions.
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