Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties

no code implementations • 26 Oct 2022 • Asu Büşra Temizer, Gökçe Uludoğan, Rıza Özçelik, Taha Koulani, Elif Ozkirimli, Kutlu O. Ulgen, Nilgün Karalı, Arzucan Özgür

To this end, we build a language-inspired pipeline that treats high affinity ligands of protein targets as documents and selects key chemical words making up those ligands based on tf-idf weighting.

Drug Discovery Property Prediction