ADME predictions

Updates

1.	The bioavailability database was updated. Thirty two molecules were added and some errors were corrected (04/12/2008) (Link)
2.	The new solubility database used in JCIM (2007, 47, 1395) was released (10/24/2007) (Link)
3.	The new solubility mode based on MORT was released (10/24/2007) (Link)
4.	Molecular handling template library (MHTL) was replaced by a new and more powerful library: Molecular Objects and Relevant Templates (MORT) (Link)

The goal of our research

Develop effective prediction models for important ADME properties, including
octanol-water partition coefficient (logP), pKa, octanol-water distribution coefficient
(logD), aqueous solubility (logS), human intestinal absorption, blood-brain barrier permeability (logBB), human plasma protein binding, volume of distribution, CYP450 metabolism,human oral bioavailabity, etc.

Collect high-quanlity ADME databases for model development, including logP
database, pKa database, logD database, logS database, Caco-2 permeability
database, logBB database, human oral absorption database, human oral bioavailability database, etc.

Develop an ingerated intelligent system to predict the ADME properties with easily-
used graphical interface and distribute freely to public scientific community.

The content of this site

in this site, we distribute the source codes for several programs for the prediction of logP, logS, logBB, human intestinal absorption, and human oral bioavailability. Moreover, we distribute several high-quality databases for the construction of these models, including logS database, logBB database, Caco-2 database, intestinal absorption database, and human oral bioavailability database.

The Future

In the future work, we will continue to improve the Molecular Objects and Relevant Templates (MORT) library used for the input and output of molecular structures, interpretation of SMARTS, definition of atom types and substructural search. Moreover, we will develop new models for ADME properties. Finally, we expect to develop a easily-used software which can integrate 2-D and 3-D structural display, ADME prediction and ADME databases together.