[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
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Sep 6, 2024 - Python
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3d-molecules-models
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[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
protein-ligand-docking protein-ligand-interactions 3d-molecules-models protein-ligand-binding-affinity diffusion-models molecule-generation
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Sep 6, 2024 - Python
[AAAI 2024] Binding-Adaptive Diffusion Models for Structure-Based Drug Design
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Mar 31, 2024 - Python
Developed as part of the Lawrence Livermore National Laboratory Data Science Summer Institute 2022 Challenge Problem. Screening molecular inhibitors for SARS-CoV-2 protein targets with Deep Learning Models.
deep-learning chemistry scikit-learn protein-structure fusion molecular-simulation ligand-screening 3d-molecules-models llnl tensorflow2 covid-19 sars-cov-2 covid19-data llnl-open-source
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May 20, 2023 - Jupyter Notebook
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