ketatam/DiffDock-PP
Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
This project provides a new method for predicting how two proteins will physically interact and bind together. It takes the individual 3D structures of two proteins as input and generates several possible docked arrangements, then ranks them to find the most probable binding pose. This is valuable for structural biologists, pharmaceutical researchers, and anyone studying molecular interactions to understand disease mechanisms or design new drugs.
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Use this if you need to accurately predict the rigid binding orientation of two proteins to understand their functional interactions or guide drug discovery.
Not ideal if you require flexible protein docking or are working with non-protein molecules, as this tool is specifically designed for rigid protein-protein interactions.
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Python
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Dec 29, 2023
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