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Biomedical Text Link Prediction for Drug Discovery: A Case Study with COVID-19.

ABSTRACT: Link prediction in artificial intelligence is used to identify missing links or derive future relationships that can occur in complex networks. A link prediction model was developed using the complex heterogeneous biomedical knowledge graph, SemNet, to predict missing links in biomedical literature for drug discovery. A web application visualized knowledge graph embeddings and link prediction results using TransE, CompleX, and RotatE based methods. The link prediction model achieved up to 0.44 hits@10 on the entity prediction tasks. The recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), also known as COVID-19, served as a case study to demonstrate the efficacy of link prediction modeling for drug discovery. The link prediction algorithm guided identification and ranking of repurposed drug candidates for SARS-CoV-2 primarily by text mining biomedical literature from previous coronaviruses, including SARS and middle east respiratory syndrome (MERS). Repurposed drugs included potential primary SARS-CoV-2 treatment, adjunctive therapies, or therapeutics to treat side effects. The link prediction accuracy for nodes ranked highly for SARS coronavirus was 0.875 as calculated by human in the loop validation on existing COVID-19 specific data sets. Drug classes predicted as highly ranked include anti-inflammatory, nucleoside analogs, protease inhibitors, antimalarials, envelope proteins, and glycoproteins. Examples of highly ranked predicted links to SARS-CoV-2: human leukocyte interferon, recombinant interferon-gamma, cyclosporine, antiviral therapy, zidovudine, chloroquine, vaccination, methotrexate, artemisinin, alkaloids, glycyrrhizic acid, quinine, flavonoids, amprenavir, suramin, complement system proteins, fluoroquinolones, bone marrow transplantation, albuterol, ciprofloxacin, quinolone antibacterial agents, and hydroxymethylglutaryl-CoA reductase inhibitors. Approximately 40% of identified drugs were not previously connected to SARS, such as edetic acid or biotin. In summary, link prediction can effectively suggest repurposed drugs for emergent diseases.

SUBMITTER: McCoy K

PROVIDER: S-EPMC8230210 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:BackgroundTechnological and research advances have produced large volumes of biomedical data. When represented as a network (graph), these data become useful for modeling entities and interactions in biological and similar complex systems. In the field of network biology and network medicine, there is a particular interest in predicting results from drug-drug, drug-disease, and protein-protein interactions to advance the speed of drug discovery. Existing data and modern computational methods allow to identify potentially beneficial and harmful interactions, and therefore, narrow drug trials ahead of actual clinical trials. Such automated data-driven investigation relies on machine learning techniques. However, traditional machine learning approaches require extensive preprocessing of the data that makes them impractical for large datasets. This study presents wide range of machine learning methods for predicting outcomes from biomedical interactions and evaluates the performance of the traditional methods with more recent network-based approaches.ResultsWe applied a wide range of 32 different network-based machine learning models to five commonly available biomedical datasets, and evaluated their performance based on three important evaluations metrics namely AUROC, AUPR, and F1-score. We achieved this by converting link prediction problem as binary classification problem. In order to achieve this we have considered the existing links as positive example and randomly sampled negative examples from non-existant set. After experimental evaluation we found that Prone, ACT and [Formula: see text] are the top 3 best performers on all five datasets.ConclusionsThis work presents a comparative evaluation of network-based machine learning algorithms for predicting network links, with applications in the prediction of drug-target and drug-drug interactions, and applied well known network-based machine learning methods. Our work is helpful in guiding researchers in the appropriate selection of machine learning methods for pharmaceutical tasks.

Project description:ObjectiveThe coronavirus disease 2019 (COVID-19) health crisis that began at the end of 2019 made researchers around the world quickly race to find effective solutions. Related literature exploded and it was inevitable that an automated approach was needed to find useful information, namely text mining, to overcome COVID-19, especially in terms of drug candidate discovery. While text mining methods for finding drug candidates mostly try to extract bioentity associations from PubMed, very few of them mine with a clustering approach. The purpose of this study was to demonstrate the effectiveness of our approach to identify drugs for the prevention of COVID-19 through literature review, cluster analysis, drug docking calculations, and clinical trial data.MethodsThis research was conducted in four main stages. First, the text mining stage was carried out by involving Bidirectional Encoder Representations from Transformers for Biomedical to obtain vector representation of each word in the sentence from texts. The next stage generated the disease-drug associations, which were obtained from the correlation between disease and drug. Next, the clustering stage grouped the rules through the similarity of diseases by utilizing Term Frequency-Inverse Document Frequency as its feature. Finally, the drug candidate extraction stage was processed through leveraging PubChem and DrugBank databases. We further used the drug docking package AUTODOCK VINA in PyRx software to verify the results.ResultsComparative analyses showed that the percentage of findings using mining with clustering outperformed mining without clustering in all experimental settings. In addition, we suggest that the top three drugs/phytochemicals by drug docking analysis may be effective in preventing COVID-19.ConclusionsThe proposed method for text mining utilizing the clustering method is quite promising in the discovery of drug candidates for the prevention of COVID-19 through the biomedical literature.

Project description:BackgroundAlthough there are many studies of drugs and their side effects, the underlying mechanisms of these side effects are not well understood. It is also difficult to understand the specific pathways between drugs and side effects.ObjectiveThe present study seeks to construct putative paths between drugs and their side effects by applying text-mining techniques to free text of biomedical studies, and to develop ranking metrics that could identify the most-likely paths.Materials and methodsWe extracted three types of relationships-drug-protein, protein-protein, and protein?side effect-from biomedical texts by using text mining and predefined relation-extraction rules. Based on the extracted relationships, we constructed whole drug-protein?side effect paths. For each path, we calculated its ranking score by a new ranking function that combines corpus- and ontology-based semantic similarity as well as co-occurrence frequency.ResultsWe extracted 13 plausible biomedical paths connecting drugs and their side effects from cancer-related abstracts in the PubMed database. The top 20 paths were examined, and the proposed ranking function outperformed the other methods tested, including co-occurrence, COALS, and UMLS by P@5-P@20. In addition, we confirmed that the paths are novel hypotheses that are worth investigating further.DiscussionThe risk of side effects has been an important issue for the US Food and Drug Administration (FDA). However, the causes and mechanisms of such side effects have not been fully elucidated. This study extends previous research on understanding drug side effects by using various techniques such as Named Entity Recognition (NER), Relation Extraction (RE), and semantic similarity.ConclusionIt is not easy to reveal the biomedical mechanisms of side effects due to a huge number of possible paths. However, we automatically generated predictable paths using the proposed approach, which could provide meaningful information to biomedical researchers to generate plausible hypotheses for the understanding of such mechanisms.

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Biomedical Text Link Prediction for Drug Discovery: A Case Study with COVID-19.

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