Molecular Input Line Entry System

Simplified Molecular Input Line Entry System (SMILES) is a string-based representation of molecular structures used extensively in cheminformatics to predict various molecular properties and facilitate drug discovery. Current research focuses on leveraging advanced machine learning models, such as recurrent neural networks (RNNs, including BiLSTMs), transformers, and graph neural networks, to analyze SMILES strings and predict properties like toxicity, solubility, and pharmacokinetics. These efforts aim to accelerate drug development by automating tasks, improving prediction accuracy, and reducing reliance on expensive and time-consuming experimental methods. The resulting improvements in predictive modeling have significant implications for drug safety assessment, lead optimization, and the overall efficiency of drug discovery pipelines.