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本文件包含于2024年2月12日下载的PubChem化合物列表，以及采用Jia与Sosso基于团簇的方法（DOI: 10.1021/acs.jcim.4c01217）生成的血脑屏障（Blood-Brain Barrier, BBB）通透性预测结果。 本文件包含多列数据：第一列为行号，其余各列信息如下： - idx：PubChem化合物标识符（PubChem CID） - InChIID：国际化学标识符编号（International Chemical Identifier ID, InChI） - InChIKey：国际化学标识符哈希密钥（International Chemical Identifier Hashed Key, InChIKey） - SMILES：由PubChem国际化学标识符生成的简化分子线性输入规范（Simplified Molecular-Input Line-Entry System, SMILES） - MolWt：以g/mol为单位的分子量，由RDKit计算得到 - LogP：由RDKit计算得到的辛醇-水分配系数 - BBB+：采用Jia与Sosso的团簇方法预测得到的目标分子透过血脑屏障（BBB）的概率。有关该预测方法准确性的详细结果，请参阅文献10.1021/acs.jcim.4c01217。 - logBB：采用Jia与Sosso的团簇方法预测得到的logBB值。需注意，该数值与真实logBB的相关性较低，其在B3DB数据集上的交叉验证R²为0.494，因此对该数值的使用应保持谨慎。