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q-bio.BM2022★ 3 cited
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties
Asu Büşra Temizer, Gökçe Uludoğan, Rıza Özçelik +5
Machine learning models have found numerous successful applications in computational drug discovery. A large body of these models represents molecules as sequences since molecular…
q-bio.BM2020★ 174 cited
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery
Hakime Öztürk, Arzucan Özgür, Philippe Schwaller +2
Text-based representations of chemicals and proteins can be thought of as unstructured languages codified by humans to describe domain-specific knowledge. Advances in natural langu…