Img2Side: A Transfer Learning Based Model for Predicting Drug Side Effects Using 2D Chemical Structural Images

Abstract

Drug Side Effects (DSE) are inconvenient and inadvertent retorts of the drugs. DSEs impact on public health and healthcare can prove costly. These DSEs can be an important factor in the failure/acceptance of drugs. Every approved drug should be either free from DSEs or these should be minor and reported properly. The drug discovery process should be capable of predicting and preventing these effects in advance. Previously, proposed studies for the prediction/prevention of DSEs utilized the features of 1D drug chemical structures or Natural Language Processing (NLP). Both these techniques required a complex transformation process. In this research authors have proposed a deep learning model, specifically using a transfer learning approach to predict DSEs directly from 2D chemical structure images, eliminating the need for the hefty transformation process of the NLP domain. For this study, a unique dataset is prepared that associates each image (taken from PubChem) with its specific side effects (SIDER). The results are evaluated using Accuracy, Precision, Recall and F-measure. The proposed model showed its dominance with an Accuracy of 73%, Precision of 83%, Recall of 73%, and an F1 score of 75%. The achieved results of the proposed model are compared against established transfer learning models like VGG16, DenseNet121 and some previously used traditional machine learning models like SVM and KNN. The collected results indicate a significant advancement in predicting drug side effects and offer a promising avenue for streamlining the drug development process.

Keywords

• Drug side effects
• drug 2D chemical structure images
• transfer learning
• fine tuning
• pretrained models
• deep learning