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Hey @samsledje !
Thanks for the great work you are doing, it's really a powerful idea to apply protein-ligand similarity search for virtual screening.
According to the results of your current stat…
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Hi,
In the paper, SIGN was tested on the PDBBind 2016 and CSAR, but I can't find any codes related to CSAR in the respository. Can you provide a script or any other methods to evaluate SIGN on CSAR…
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@nunogit will look at how to provide guidelines wrt ID providers and SOPs for next datasets and which form that should be in: part of the CMMI, included in cookbook...?
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[UPDATED]
We'll update to [biolink-model 4.1.6](https://github.com/biolink/biolink-model/releases):
* it has inverses for all new predicates (4.1.4)
* has some SEMMEDDB mappings we use when gener…
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I modified your source code, added model.save() at the end of the training, saved the model file, I ran your drive_d.sh file and got the model file model.pickle
Now I have a molecular data of smiles …
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Hi everyone,
I’m Sarah and a second year PhD student at the Griffith Institute of Drug Discovery. My project focuses on different proteins that are interesting targets for fragment screening using …
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…
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We know the cleaveage sites into the protein, as explained here.
> SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor
Published on Cell, …
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