/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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