Cloning

Set of rules for cannabinoids ligands selectivity prediction

https://prometheus.farmacia.uniba.it/circe/data.html

Modeling CBD Targets Using PLEX

New App → https://lab.bio/

https://docs.google.com/presentation/d/1G0k1NGrhU80s7Genu0tmt9bDgNaw4eGaqWyMcjFoW9M/edit?usp=sharing

<aside> 💡 Hypotheses:

1. other ligands will have a greater affinity for “CBD receptors” than CBD

• compare THC vs. CBD
• compare CBD vs. other cannabinoids
• compare CBD vs. all molecules in the Cannabis Compound Database

2. Differences in ligand binding affinity may correlate with protein expression and activity

• Activity
  • e.g. agonist vs antagonist
• Tissue expression
• Downstream signal transduction pathway(s) - need to add to </aside>

Data:

CBD Receptor Metadata

• CBD Receptor List: **https://doi.org/10.3390/molecules28073271**
• Cannabis Compounds: https://cannabisdatabase.ca/
• Protein Structures: https://alphafold.ebi.ac.uk/

Tools:

• https://github.com/labdao/plex/tree/main/tools
• https://docs.labdao.xyz/small-molecule-binding/run-with-your-own-data

<aside> 💡 GOAL: Combine binding affinity and catalytic activity to expand predictions for molecular interactions of putative importance.

• New molecular targets? (e.g. molecules not yet known to bind these receptors)
• Molecules that are known to be present in cannabis but whose effects are understudied
  • Molecules present in cannabis that are known to be highly important or effective in treating disease, but cannabis is not being studied as a potential treatment
  • Molecules that have little or no evidence of their use in treating diseases mediated by signal transduction pathways of receptors they are predicted to target </aside>

1) Predict Protein Function & Unknown Residues