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B3DB Antiviral dataset #24

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B3DB Antiviral dataset #24

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Shania99
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@Shania99 Shania99 commented Jun 2, 2022

Hi, I am the MITACS Scholar working on the dataset of antiviral drugs that are BBB permeable.

Approach:

  1. Obtained the SMILES molecules for the antiviral drugs using PubChemPy and RDKit
  2. Cleaned the dataset and obtained CID and other features using the B3DB cleaning script
  3. Performed an inner join on the cleaned B3DB extended classificiation dataset and the created antiviral dataset
    Finally obtained a set of 36 BBB permeable antiviral drugs

This commit fixes #23

@ssiddhantsharma
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ssiddhantsharma commented Jun 4, 2022 •
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Hello, @Shania99 Thank you for addressing my issue and taking this ahead with @FanwangMeng computational model.

However, can you expand the list by running the model on some known antiviral registries that I have:

  1. https://go.drugbank.com/categories/DBCAT000066
  2. https://enamine.net/compound-libraries/targeted-libraries/antiviral-library

You can have the SMILES from the downloaded SDFs, and I hope this will help you expand the search for more BBB permeable antiviral drugs. Do update your notebook, and your CSV for extra leads and I will try to create the first prototype of something resembling a database as soon as I find some time.

@ssiddhantsharma ssiddhantsharma mentioned this pull request Jun 4, 2022
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Collaboration: Developing a specified database for antivirals that are BBB permeable.
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@Shania99 @ssiddhantsharma