zaixizhang/FLAG
Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
FLAG helps medicinal chemists and drug discovery scientists design new drug molecules that specifically bind to a target protein's active site. You provide details of a protein's binding pocket, and it generates 3D chemical structures of potential ligand molecules with realistic substructures. This tool is ideal for researchers focused on discovering novel small-molecule therapeutics.
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Use this if you need to generate physically valid 3D molecules with common, realistic fragments for a specific protein target in drug discovery.
Not ideal if your primary goal is 2D graph-based molecule generation or if you are not working with specific protein binding targets.
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72
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9
Language
Python
License
—
Category
Last pushed
Apr 17, 2024
Commits (30d)
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