LAUSR

In silico methods to identify novel drug–target interactions (DTIs) have gained significant importance over conventional techniques owing to their labor-intensive and low-throughput nature. Here, we present a machine learning-based multiclass classification workflow that segregates interactions between active, inactive, and intermediate drug–target pairs. Drug molecules, protein sequences, and molecular descriptors were transformed into machine-interpretable embeddings to extract critical features from standard datasets. Tools such as CHEMBL web resource, iFeature, and an in-house developed deep neural network-assisted drug recommendation (dNNDR)-featx were employed for data retrieval and processing. The models were trained with large-scale DTI datasets, which reported an improvement in performance over baseline methods. External validation results showed that models based on att-biLSTM and gCNN could help predict novel DTIs. When tested with a completely different dataset, the proposed models significantly outperformed competing methods. The validity of novel interactions predicted by dNNDR was backed by experimental and computational evidence in the literature. The proposed methodology could elucidate critical features that govern the relationship between a drug and its target.