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fragment-based generation

3 papers

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Co-occurring keywords · papers mentioning both

molecule generation (2) protein-ligand interaction (1) motif vocabulary (1) 3d molecule (1) binding affinity (1) molecular docking (1) experience replay (1) structure-based drug design (1) molecular representation (1) molecular generation (1)

Papers

Fragment and Geometry Aware Tokenization of Molecules for Structure-Based Drug Design Using Language Models ICLR 2025 Molecule Generation For Target Protein Binding with Structural Motifs ICLR 2023 Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NeurIPS 2021