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Combined database
The combined databases are used for comparing the relationships between bioavailability and intestinal absorption, and Caco-2 permeability and intestinal absorption. There are two combined databases: a combined database of
470 compounds with both intestinal absorption data and oral bioavailability data, and a combined database
of 69 compounds with both intestinal absorption data and Caco-2 permeability data.
Download the databases:
• bioavailability_absorption.zip (the SDF flile includes 470 molecules)
• caco2_absorption.zip (the SDF file includes 69 molecules)
Note: All the above files are password protected when compressed by using Winzip. Sign the license file and apply for the passwd from the ADME group.
License file download: license.pdf or license.doc
Reference
[1]. Tingjun Hou, Junmei Wang, Xiaojie Xu, Wei Zhang, ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification, Journal of Chemical Information and Modeling, 2007, 47, 608-618. [html] [PDF].
[2]. Tingjun Hou, Junmei Wang, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 6. If the oral bioavailability in human can be effectively predicted by simple molecular properties? Journal of Chemical Information and Modeling, 2007, 47, 460-463. [html] [PDF].
[3]. Tingjun Hou, Wei Zhang, Ke Xia, Xiaojie Xu, ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties, Journal of Chemical Information and Computer Sciences , 2004, 44, 1585-1600. [html] [PDF]
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