Molecular Insights Unveiled: A Hybrid Neural Network Model GNN-CNN for Drug Discovery
Arshleen Kaur, Vinay Kukreja, Amanveer Singh · 2024
The drug discovery process is well known to be lengthy and costly, making it imperative that new approaches are explored to increase the efficiency with which novel therapeutic candidates can be discovered. To the best of our knowledge, this is among the first that employed an advanced hybrid model integrating Graph Neural Networks (GNN) and Convolutional Neural Networks (CNN), in both drug repositioning and discovery. The powerful ability of the architecture to predict drug-target interactions outperforms other models owing to its combination of GNN and CNN methodology. The hybrid model was trained and validated on large datasets, performing better than standalone GNN, CNN, or traditional machine learning models. Hybrid GNN-CNN showed superior classification accuracy of 92% and high precision, recall, and F1- scores demonstrating the model to be robust and reliable. An in-depth analysis of confusion matrices, ROC curves, and training-validation loss accuracy plots showed the model's effective learning and generalization capabilities. Practical case studies further demonstrated the model's potential to identify novel therapeutic applications for existing drugs, emphasizing its significant implications for expediting drug discovery and addressing unmet medical needs. This research lays a robust foundation for integrating advanced computational techniques into pharmaceutical development, presenting a promising path toward more efficient and accurate drug discovery processes. Future efforts will focus on enhancing dataset diversity, optimizing model architecture, and experimentally validating the predicted drug candidates to ensure their clinical relevance and efficacy.