/tools/FLAG

FLAG

zaixizhang/FLAG

71 stars9 forksPythonAdded February 4, 2026
summary

FLAG is a framework for generating 3D molecules that bind to target proteins using a fragment-based approach. It employs deep generative models to create realistic molecular structures, enhancing the process of structure-based drug design.

description

Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"

topics

drug-discoverygenerative-aigeometric-deep-learningprotein-ligand-interactions

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