https://github.com/adam-maz/chembl_parsing_script

Script enables researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.
https://github.com/adam-maz/chembl_parsing_script

bioactivity chembl computer-aided-drug-design data-parsing ipython-notebook ligand-based-drug-design medicinal-chemistry python smiles structure-based-drug-design

Last synced: 8 days ago
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Script enables researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

• Host: GitHub
• URL: https://github.com/adam-maz/chembl_parsing_script
• Owner: Adam-maz
• Created: 2024-08-19T19:42:15.000Z (3 months ago)
• Default Branch: main
• Last Pushed: 2024-08-19T21:31:06.000Z (3 months ago)
• Last Synced: 2024-10-12T14:43:24.713Z (about 1 month ago)
• Topics: bioactivity, chembl, computer-aided-drug-design, data-parsing, ipython-notebook, ligand-based-drug-design, medicinal-chemistry, python, smiles, structure-based-drug-design
• Language: Jupyter Notebook
• Homepage: https://www.ebi.ac.uk/chembl/
• Size: 49.8 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# ChEMBL_parsing_script

Scripts that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

Cannabinoid Receptor Type 1 was used as an example in case of python script. I have also put an additional parser (script in R) which is 'lighter' version of proposed python parser (Histamine Receptor Type 3 was used as an example).

Dependencies:

1) Python script:

   - pandas

   - decimal

3) R script:

   - dplyr