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Background: Preventing adverse drug reactions (ADRs) is imperative for the safety of the people. The problem of under-reporting the ADRs has been prevalent across the world, making it difficult to develop the prediction models, which are unbiased. As a result, most of the models are skewed to the negative samples leading to high accuracy but poor performance in other metrics such as precision, recall, F1 score, and AUROC score. Objective: In this work, we have proposed a novel way of predicting the ADRs by balancing the dataset. Method: The whole data set has been partitioned into balanced smaller data sets. SVMs with optimal kernel have been learned using each of the balanced data sets and the prediction of given ADR for the given drug has been obtained by voting from the ensembled optimal SVMs learned. Results: We have found that results are encouraging and comparable with the competing methods in the literature and obtained the average sensitivity of 0.97 for all the ADRs. The model has been interpreted and explained with SHAP values by various plots.

Prediction of Adverse Drug Reactions (ADRs) has been an important aspect of Pharmacovigilance because of its impact in the pharma industry. The standard process of introduction of a new drug into a market involves a lot of clinical trials and tests. This is a tedious and time consuming process and also involves a lot of monetary resources. The faster approval of a drug helps the patients who are in need of the drug. The in silico prediction of Adverse Drug Reactions can help speed up the aforementioned process. The challenges involved are lack of negative data present and predicting ADR from just the chemical structure. Although many models are already available to predict ADR, most of the models use biological activities identifiers, chemical and physical properties in addition to chemical structures of the drugs. But for most of the new drugs to be tested, only chemical structures will be available. The performance of the existing models predicting ADR only using chemical structures is not efficient. Therefore, an efficient prediction of ADRs from just the chemical structure has been proposed in this paper. The proposed method involves a separate model for each ADR, making it a binary classification problem. This paper presents a novel CNN model called Drug Convolutional Neural Network (DCNN) to predict ADRs using chemical structures of the drugs. The performance is measured using the metrics such as Accuracy, Recall, Precision, Specificity, F1 score, AUROC and MCC. The results obtained by the proposed DCNN model outperform the competing models on the SIDER4.1 database in terms of all the metrics. A case study has been performed on a COVID-19 recommended drugs, where the proposed model predicted the ADRs that are well aligned with the observations made by medical professionals using conventional methods.

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