Network Medicine Framework for Identifying Drug Repurposing Opportunities for COVID-19
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Abstract (arXiv)
The current pandemic has highlighted the need for methodologies that can quickly and reliably prioritize clinically approved compounds for their potential effectiveness for SARS-CoV-2 infections. In the past decade, network medicine has developed and validated multiple predictive algorithms for drug repurposing, exploiting the sub-cellular network-based relationship between a drug's targets and disease genes. Here, we deployed algorithms relying on artificial intelligence, network diffusion, and network proximity, tasking each of them to rank 6,340 drugs for their expected efficacy against SARS-CoV-2. To test the predictions, we used as ground truth 918 drugs that had been experimentally screened in VeroE6 cells, and the list of drugs under clinical trial, that capture the medical community's assessment of drugs with potential COVID-19 efficacy. We find that while most algorithms offer predictive power for these ground truth data, no single method offers consistently reliable outcomes across all datasets and metrics. This prompted us to develop a multimodal approach that fuses the predictions of all algorithms, showing that a consensus among the different predictive methods consistently exceeds the performance of the best individual pipelines. We find that 76 of the 77 drugs that successfully reduced viral infection do not bind the proteins targeted by SARS-CoV-2, indicating that these drugs rely on network-based actions that cannot be identified using docking-based strategies. These advances offer a methodological pathway to identify repurposable drugs for future pathogens and neglected diseases underserved by the costs and extended timeline of de novo drug development.
Key facts. Cited by 38 papers in the map (data through 7 Oct 2026). First posted on arXiv 15 Apr 2020.
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Citing papers per year: 2021: 10; 2022: 10; 2023: 10; 2024: 7; 2025: 0; 2026: 1.
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- 2026RAG-GNN: Integrating Retrieved Knowledge with Graph Neural Networks for Precision Medicine31 Jan 2026
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- 2024Accelerating Complex Disease Treatment through Network Medicine and GenAI: A Case Study on Drug Repurposing for Breast Cancer18 Jun 2024
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- 2024Synthetic Data from Diffusion Models Improve Drug Discovery Prediction6 May 2024
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- 2024Graph Learning under Distribution Shifts: A Comprehensive Survey on Domain Adaptation, Out-of-distribution, and Continual Learning26 Feb 2024
- 2023Knowledge Graphs are not Created Equal: Exploring the Properties and Structure of Real KGs10 Nov 2023
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- 2023Stochastic Subgraph Neighborhood Pooling for Subgraph Classification17 Apr 2023
- 2023GNNDelete: A General Strategy for Unlearning in Graph Neural Networks26 Feb 2023
- 2023Everything is Connected: Graph Neural Networks19 Jan 2023
- 2022KGML-xDTD: A Knowledge Graph-based Machine Learning Framework for Drug Treatment Prediction and Mechanism Description30 Nov 2022
- 2022Evaluating Explainability for Graph Neural Networks19 Aug 2022
- 2022Complementary artificial intelligence designed to augment human discovery2 Jul 2022
- 2022The maximum capability of a topological feature in link prediction30 Jun 2022
- 2022Sampling Enclosing Subgraphs for Link Prediction23 Jun 2022
- 2022A Distant Supervision Corpus for Extracting Biomedical Relationships Between Chemicals, Diseases and Genes13 Apr 2022
- 2022Deep learning for drug repurposing: methods, databases, and applications8 Feb 2022
- 2022DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations24 Jan 2022
- 2022Multi-task Joint Strategies of Self-supervised Representation Learning on Biomedical Networks for Drug Discovery12 Jan 2022
- 2022Automated Graph Machine Learning: Approaches, Libraries, Benchmarks and Directions4 Jan 2022
- 2021AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands25 Dec 2021
- 2021Explainable Biomedical Recommendations via Reinforcement Learning Reasoning on Knowledge Graphs20 Nov 2021
- 2021Heterogeneous network-based drug repurposing for COVID-1920 Jul 2021
- 2021Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges27 Apr 2021
- 2021Accelerating science with human versus alien artificial intelligences12 Apr 2021
- 2021Graph Representation Learning in Biomedicine11 Apr 2021
- 2021Automated Machine Learning on Graphs: A Survey1 Mar 2021
- 2021Towards a Unified Framework for Fair and Stable Graph Representation Learning25 Feb 2021
- 2021Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development18 Feb 2021
- 2021Contrastive Learning Improves Critical Event Prediction in COVID-19 Patients11 Jan 2021
- 2021Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gaugescited by 1,131
- 2021Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Developmentcited by 258
- 2021Towards a Unified Framework for Fair and Stable Graph Representation Learningcited by 128
- 2022Evaluating Explainability for Graph Neural Networkscited by 85
- 2023Everything is Connected: Graph Neural Networkscited by 85
- 2021Graph Representation Learning in Biomedicinecited by 79
- 2022DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotationscited by 54
- 2023GNNDelete: A General Strategy for Unlearning in Graph Neural Networkscited by 43
- 2021Automated Machine Learning on Graphs: A Surveycited by 38
- 2023Accelerating science with human-aware artificial intelligencecited by 27
- 2023Learning Invariant Molecular Representation in Latent Discrete Spacecited by 19
- 2024Graph Learning under Distribution Shifts: A Comprehensive Survey on Domain Adaptation, Out-of-distribution, and Continual Learningcited by 17
12 most cited of 34 All 34 (JSON)
- 2024Accelerating Complex Disease Treatment through Network Medicine and GenAI: A Case Study on Drug Repurposing for Breast Cancer18 Jun 2024
- 2024Graph Neural Networks on Quantum Computers27 May 2024
- 2024Simplicity within biological complexity15 May 2024
- 2024Graph Vertex Embeddings: Distance, Regularization and Community Detection9 Apr 2024
- 2024Graph Learning under Distribution Shifts: A Comprehensive Survey on Domain Adaptation, Out-of-distribution, and Continual Learning26 Feb 2024
- 2023Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing23 Oct 2023
- 2023Learning Invariant Molecular Representation in Latent Discrete Space22 Oct 2023
- 2023Graph AI in Medicine20 Oct 2023
- 2023Knowledge Graphs for the Life Sciences: Recent Developments, Challenges and Opportunities29 Sep 2023
- 2023BioBLP: A Modular Framework for Learning on Multimodal Biomedical Knowledge Graphs6 Jun 2023
- 2023Accelerating science with human-aware artificial intelligence2 Jun 2023
- 2023Stochastic Subgraph Neighborhood Pooling for Subgraph Classification17 Apr 2023
12 newest of 34 All 34 (JSON)