SMILES2DTA: a CNN-based approach for identifying drug candidates and predicting drug-target binding affinity

Computational approaches can speed up the drug discovery process by predicting drug-target affinity, otherwise it is time-consuming. In this study, we developed a convolutional neural network (CNN)-based model named SMILES2DTA (Simplified Molecular Input Line Entry System to Drug-Target Affinity) for predicting the binding affinity between a drug and a target protein. The model utilizes CNNs to process sequences of both drug SMILES and target proteins. SMILES2DTA generates multiple sequences from a single drug SMILES sequence, validates them based on Lipinski’s rule of five, and assesses their binding affinity against a target protein sequence. We evaluated our model using publicly available datasets and compared its performance to state-of-the-art methods. The results showed that SMILES2DTA outperformed the existing methods and demonstrated improved accuracy, mean squared error, and area under the precision-recall curve. SMILES2DTA has the potential to speed up the drug discovery process by reducing the time and cost complexity of identifying effective drugs.