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Anti-Dengue: A Machine Learning-Assisted Prediction of Small Molecule Antivirals against Dengue Virus and Implications in Drug Repurposing

DIR@IMTECH: CSIR-Institute of Microbial Technology

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Title Anti-Dengue: A Machine Learning-Assisted Prediction of Small Molecule Antivirals against Dengue Virus and Implications in Drug Repurposing
 
Creator Gautam, Sakshi
Thakur, Anamika
Rajput, Akanksha
Kumar, Manoj
 
Subject QR Microbiology
 
Description Dengue outbreaks persist in global tropical regions, lacking approved antivirals, necessitating critical therapeutic development against the virus. In this context, we developed the "Anti-Dengue" algorithm that predicts dengue virus inhibitors using a quantitative structure-activity relationship (QSAR) and MLTs. Using the "DrugRepV" database, we extracted chemicals (small molecules) and repurposed drugs targeting the dengue virus with their corresponding IC50 values. Then, molecular descriptors and fingerprints were computed for these molecules using PaDEL software. Further, these molecules were split into training/testing and independent validation datasets. We developed regression-based predictive models employing 10-fold cross-validation using a variety of machine learning approaches, including SVM, ANN, kNN, and RF. The best predictive model yielded a PCC of 0.71 on the training/testing dataset and 0.81 on the independent validation dataset. The created model's reliability and robustness were assessed using William's plot, scatter plot, decoy set, and chemical clustering analyses. Predictive models were utilized to identify possible drug candidates that could be repurposed. We identified goserelin, gonadorelin, and nafarelin as potential repurposed drugs with high pIC50 values. "Anti-Dengue" may be beneficial in accelerating antiviral drug development against the dengue virus.
 
Publisher MDPI
 
Date 2023-12-26
 
Type Article
PeerReviewed
 
Relation https://mdpi.com/1999-4915/16/1/45
http://crdd.osdd.net/open/3115/
 
Identifier Gautam, Sakshi and Thakur, Anamika and Rajput, Akanksha and Kumar, Manoj (2023) Anti-Dengue: A Machine Learning-Assisted Prediction of Small Molecule Antivirals against Dengue Virus and Implications in Drug Repurposing. VIRUSES-BASEL, 16 (1).