In structure-based drug design (SBDD), a major challenge is generating high-affinity 3D ligand molecules that can effectively bind to specific protein targets, which requires accurately capturing complex protein-ligand interactions. Although existing diffusion models have demonstrated potential in molecular generation tasks, they often struggle with accurately capturing the complex interactions between proteins and ligands. To address this problem, we propose MSIDiff, a multi-stage interaction-aware diffusion model for protein-specific molecular generation.

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[1] Yaoxiang Zhang, "CrossDocked2020", IEEE Dataport, 2024. [Online]. Available: http://dx.doi.org/10.21227/45c9-vg74. Accessed: Jan. 13, 2025.
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doi = {10.21227/45c9-vg74},
url = {http://dx.doi.org/10.21227/45c9-vg74},
author = {Yaoxiang Zhang },
publisher = {IEEE Dataport},
title = {CrossDocked2020},
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Yaoxiang Zhang. (2024). CrossDocked2020. IEEE Dataport. http://dx.doi.org/10.21227/45c9-vg74
Yaoxiang Zhang, 2024. CrossDocked2020. Available at: http://dx.doi.org/10.21227/45c9-vg74.
Yaoxiang Zhang. (2024). "CrossDocked2020." Web.
1. Yaoxiang Zhang. CrossDocked2020 [Internet]. IEEE Dataport; 2024. Available from : http://dx.doi.org/10.21227/45c9-vg74
Yaoxiang Zhang. "CrossDocked2020." doi: 10.21227/45c9-vg74