Prediction of Blood Brain Barrier Permeability on PubChem (Downloaded 2024-02-12) Using Jia and Sosso's Clique Descriptor (10.1021/acs.jcim.4c01217)

This file contains a the list of PubChem compounds (as downloaded on 2024-02-12) with BBB permeability predictions generated using Jia and Sosso's cliques based method (10.1021/acs.jcim.4c01217) This file contains a number of columns. The first column is the row number. The remaining columns areidx - PubChem CID InChIID - International Chemical Identifier ID InChIKey - International Chemical Indentifier Hashed Key SMILES - SMILES generated from PubChem's International Chemical Identifier ID MolWt - Molecular weight in g/mol, as calculated using RDKit LogP - Octanol-water partition coefficient calculated using RDKit BBB+ - Probability of a given molecule permeating the BBB, as predicted using Jia and Sosso's cliques method. See 10.1021/acs.jcim.4c01217 for detailed results on accuracy. logBB - logBB predicted using Jia and Sosso's cliques method. Although, this value has a much lower correlation with true logBB. The cross validation is R^2 = 0.494 on the B3DB dataset. So, this value should be treated with caution