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ersilia-os / sars-cov-2-chemspace

This repository explores the chemical space associated with SARS-CoV-2 according to manually curated data at UB-CeDD
GNU General Public License v3.0
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REDIAL model #4

Open miquelduranfrigola opened 1 month ago

miquelduranfrigola commented 1 month ago

Hi @GemmaTuron ,

As agreed, we should check the REDIAL model (or any other SARS-CoV-2 model that we have in the hub) and run it in our chemical spaces.

GemmaTuron commented 1 month ago

These are run (see /data folder) but until we have the target information it does not make much sense to look into it too deeply

miquelduranfrigola commented 1 month ago

Thanks. Ideally, we should run REDIAL on:

miquelduranfrigola commented 1 month ago

@GemmaTuron what is the status of this?

GemmaTuron commented 1 month ago

We need to delete the cheese compounds that are no longer part of the dataset (because the source molecule was duplicate, or not correctly labelled etc). I also need to re run it on the last set of hopefully final source data.

miquelduranfrigola commented 1 month ago

Thanks @GemmaTuron - let's just be careful with the deletion of CHEESE results since we also have DrugBank search outputs there now.