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Database

Blood Brain Barrier (BBB) Penetration Database

The BBB data set contained 1593 compounds from literature, which have been categorized into BBB+ and BBB-. The compounds in this data set were divided into a BBB_TrainingSet1 containing 1093 (832 BBB+ and 261 BBB-) compounds and a BBB_TestSet1 containing 500 (451 BBB+ and 49 BBB-) compounds. In addition, a BBB_ExternalSet was also collected from literature, in which 169 compounds were already included in the BBB data set, so the external validation set for the BBB models was composed of 246 compounds (155 BBB+ and 91 BBB-). The chemical name, SMILES and class label (1 for BBB+ and -1 for BBB-) can be download following:

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The detail description for database can be found in the reference 1.

Reference

(1). Jie Shen, Feixiong Cheng, You Xu, Weihua Li* and Yun Tang*. Estimation of ADME properties with substructure pattern recognition. J Chem Inf Model 2010, 50, 1034-1041.