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primary topic: Anti-dengue: A machine learning-assisted prediction of small molecule antivirals against dengue virus and implications in drug repurposing

Anti-dengue: A machine learning-assisted prediction of small molecule antivirals against dengue virus and implications in drug repurposing
type: AcademicArticle
type: Article
abstract: 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.
date: 2023-12
volume: 16
issue: 1
author list: authors
type: EPrint
type: ArticleEPrint
is part of: repository

MDPI AG
type: Organization

Viruses
type: Collection

Anamika Thakur
type: Person
given name: Anamika
family name: Thakur

Manoj Kumar
type: Person
given name: Manoj
family name: Kumar

Sakshi Gautam
type: Person
given name: Sakshi
family name: Gautam

Akanksha Rajput
type: Person
given name: Akanksha
family name: Rajput

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primary topic: Anti-dengue: A machine learning-assisted prediction of small molecule antivirals against dengue virus and implications in drug repurposing