theochem
Collaboration: Developing a specified database for antivirals that are BBB permeable.
Problem Statement: Having a simple, no-nonsense queried database of antivirals that are BBB permeable or not?
Preliminary Approach: @fwmeng88 's upcoming computational model to be applied to a comprehensive list of antivirals taken up from https://www.viprbrc.org/brc/home.spg?decorator=vipr and then building a simple database to show the BBB permeability.
Outcomes: Since I don't see similar results after an initial literature review, this represents a low hanging fruit, which might be useful to the community. It is good to have data on antiviral BBB permeability for training future models. Though people can grab a list of antiviral SMILES from PubChem, and run them through SwissADME for BBB permeability data, and a visual inspection through EggPlot: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.201600182. This effort might compare the two models, helping find outliers from the SwissADME data.
I hope this is interesting enough to spend some time, and develop it together. Happy to stay in the loop, and chat.
Thanks for your interest in our dataset. @ssiddhantsharma We are looking at the issues and we will get a MITACS scholar working on this soon. We may need to set up a discussion in the coming days at some point so that we can work on this together.
@fwmeng88 a MITACS (undergraduate) scholar working on this dataset sounds very promising. I am not sure if this will result in something publishable but this collaboration might prove fruitful; will be happy to schedule a zoom, either over Twitter or [email protected]