Comments (2)
patrickbryant1
commented on July 30, 2024
Hi,
Why would you like more poses? Is it not better to have one correct than many wrong ones?
You can rerun Umol many times and edit the config to activate dropout which should generate alternative predictions - this is something you have to do on your own, however.
Hope this helps!
Patrick
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Zehui7Zhou
commented on July 30, 2024
Thanks for your suggestions. I want to explore more ligand binding poses for two reasons. First, to determine whether Umol can identify metastable binding poses. Second, to test if Umol can predict the correct poses when a protein can bind to two molecules of the same ligand.
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Related Issues (20)
- When run the 'predict.sh', how to use GPU to accelerate it HOT 1
- ValueError: operands could not be broadcast together with shapes (19,19) (2861,2861) HOT 3
- Selection of the interaction sites and pLDTT score HOT 4
- colab notebook error in prediction step HOT 7
- Docker to run it HOT 9
- Can ligand be inputted via sdf files instead of LIGAND_SMILES format? HOT 6
- Error during conda env creation HOT 1
- Some question about giant Protein HOT 1
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- Can Umol take 1 protein and 2 small molecules at the same time? HOT 1
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- Predict ligand positions for large protein by multiple GPUs HOT 1
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