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 drug classification


When SMILES have Language: Drug Classification using Text Classification Methods on Drug SMILES Strings

arXiv.org Machine Learning

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works. Escaping from complex representation, in this work, we pose a single question: What if we treat drug SMILES as conventional sentences and engage in text classification for drug classification? The study explores the notion of viewing each atom and bond as sentence components, employing basic NLP methods to categorize drug types, proving that complex problems can also be solved with simpler perspectives. Classifying drug types plays a pivotal role in drug discovery research, aiding in the categorization of established drugs and enhancing our understanding of the distinctive features of newly identified or synthesized drugs.