DeepSide: a deep learning approach for drug side effect prediction

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Official URL: https://dx.doi.org/10.1109/TCBB.2022.3141103

Drug failures due to unforeseen adverse effects at clinical trials pose health risks for the participants and lead to substantial financial losses. Side effect prediction algorithms have the potential to guide the drug design process. LINCS L1000 dataset provides a vast resource of cell line gene expression data perturbed by different drugs and creates a knowledge base for context specific features. The state-of-the-art approach that aims at using context specific information relies on only the high-quality experiments in LINCS L1000 and discards a large portion of the experiments. Here, we aim to boost the prediction performance by utilizing this data to its full extent. We experiment with 5 deep learning architectures. We find that a multi-modal architecture produces the best predictive performance when drug chemical structure (CS), and drug-perturbed gene expression profiles (GEX) are used. We observe that the CS is more informative than the GEX. A convolutional neural network-based model that uses only SMILES string representation of drugs provides 13.0% macro-AUC and 3.1% micro-AUC improvements over the state-of-the-art. We also show that the model is able to predict side effect-drug pairs that are reported in the literature but was missing in the ground truth side effect dataset.